data_LiGaReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGaReOs
_chemical_formula_sum   'Li1 Ga1 Re1 Os1'
_cell_volume   53.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  1.0  1.0  1.0  1.0
  Re  Re3  1  0.5  0.5  0.5  1.0
  Os  Os2  1  0.5  0.5  0.5  1.0

data_LiGaReOs
_symmetry_space_group_name_H-M   Fm-3m
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   225
_chemical_formula_structural   LiGaReOs
_chemical_formula_sum   'Li4 Ga4 Re4 Os4'
_cell_volume   215.94
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
  49  'x+1/2, y+1/2, z'
  50  '-x+1/2, -y+1/2, -z'
  51  '-y+1/2, x+1/2, z'
  52  'y+1/2, -x+1/2, -z'
  53  '-x+1/2, -y+1/2, z'
  54  'x+1/2, y+1/2, -z'
  55  'y+1/2, -x+1/2, z'
  56  '-y+1/2, x+1/2, -z'
  57  'x+1/2, -y+1/2, -z'
  58  '-x+1/2, y+1/2, z'
  59  '-y+1/2, -x+1/2, -z'
  60  'y+1/2, x+1/2, z'
  61  '-x+1/2, y+1/2, -z'
  62  'x+1/2, -y+1/2, z'
  63  'y+1/2, x+1/2, -z'
  64  '-y+1/2, -x+1/2, z'
  65  'z+1/2, x+1/2, y'
  66  '-z+1/2, -x+1/2, -y'
  67  'z+1/2, -y+1/2, x'
  68  '-z+1/2, y+1/2, -x'
  69  'z+1/2, -x+1/2, -y'
  70  '-z+1/2, x+1/2, y'
  71  'z+1/2, y+1/2, -x'
  72  '-z+1/2, -y+1/2, x'
  73  '-z+1/2, x+1/2, -y'
  74  'z+1/2, -x+1/2, y'
  75  '-z+1/2, -y+1/2, -x'
  76  'z+1/2, y+1/2, x'
  77  '-z+1/2, -x+1/2, y'
  78  'z+1/2, x+1/2, -y'
  79  '-z+1/2, y+1/2, x'
  80  'z+1/2, -y+1/2, -x'
  81  'y+1/2, z+1/2, x'
  82  '-y+1/2, -z+1/2, -x'
  83  'x+1/2, z+1/2, -y'
  84  '-x+1/2, -z+1/2, y'
  85  '-y+1/2, z+1/2, -x'
  86  'y+1/2, -z+1/2, x'
  87  '-x+1/2, z+1/2, y'
  88  'x+1/2, -z+1/2, -y'
  89  '-y+1/2, -z+1/2, x'
  90  'y+1/2, z+1/2, -x'
  91  '-x+1/2, -z+1/2, -y'
  92  'x+1/2, z+1/2, y'
  93  'y+1/2, -z+1/2, -x'
  94  '-y+1/2, z+1/2, x'
  95  'x+1/2, -z+1/2, y'
  96  '-x+1/2, z+1/2, -y'
  97  'x+1/2, y, z+1/2'
  98  '-x+1/2, -y, -z+1/2'
  99  '-y+1/2, x, z+1/2'
  100  'y+1/2, -x, -z+1/2'
  101  '-x+1/2, -y, z+1/2'
  102  'x+1/2, y, -z+1/2'
  103  'y+1/2, -x, z+1/2'
  104  '-y+1/2, x, -z+1/2'
  105  'x+1/2, -y, -z+1/2'
  106  '-x+1/2, y, z+1/2'
  107  '-y+1/2, -x, -z+1/2'
  108  'y+1/2, x, z+1/2'
  109  '-x+1/2, y, -z+1/2'
  110  'x+1/2, -y, z+1/2'
  111  'y+1/2, x, -z+1/2'
  112  '-y+1/2, -x, z+1/2'
  113  'z+1/2, x, y+1/2'
  114  '-z+1/2, -x, -y+1/2'
  115  'z+1/2, -y, x+1/2'
  116  '-z+1/2, y, -x+1/2'
  117  'z+1/2, -x, -y+1/2'
  118  '-z+1/2, x, y+1/2'
  119  'z+1/2, y, -x+1/2'
  120  '-z+1/2, -y, x+1/2'
  121  '-z+1/2, x, -y+1/2'
  122  'z+1/2, -x, y+1/2'
  123  '-z+1/2, -y, -x+1/2'
  124  'z+1/2, y, x+1/2'
  125  '-z+1/2, -x, y+1/2'
  126  'z+1/2, x, -y+1/2'
  127  '-z+1/2, y, x+1/2'
  128  'z+1/2, -y, -x+1/2'
  129  'y+1/2, z, x+1/2'
  130  '-y+1/2, -z, -x+1/2'
  131  'x+1/2, z, -y+1/2'
  132  '-x+1/2, -z, y+1/2'
  133  '-y+1/2, z, -x+1/2'
  134  'y+1/2, -z, x+1/2'
  135  '-x+1/2, z, y+1/2'
  136  'x+1/2, -z, -y+1/2'
  137  '-y+1/2, -z, x+1/2'
  138  'y+1/2, z, -x+1/2'
  139  '-x+1/2, -z, -y+1/2'
  140  'x+1/2, z, y+1/2'
  141  'y+1/2, -z, -x+1/2'
  142  '-y+1/2, z, x+1/2'
  143  'x+1/2, -z, y+1/2'
  144  '-x+1/2, z, -y+1/2'
  145  'x, y+1/2, z+1/2'
  146  '-x, -y+1/2, -z+1/2'
  147  '-y, x+1/2, z+1/2'
  148  'y, -x+1/2, -z+1/2'
  149  '-x, -y+1/2, z+1/2'
  150  'x, y+1/2, -z+1/2'
  151  'y, -x+1/2, z+1/2'
  152  '-y, x+1/2, -z+1/2'
  153  'x, -y+1/2, -z+1/2'
  154  '-x, y+1/2, z+1/2'
  155  '-y, -x+1/2, -z+1/2'
  156  'y, x+1/2, z+1/2'
  157  '-x, y+1/2, -z+1/2'
  158  'x, -y+1/2, z+1/2'
  159  'y, x+1/2, -z+1/2'
  160  '-y, -x+1/2, z+1/2'
  161  'z, x+1/2, y+1/2'
  162  '-z, -x+1/2, -y+1/2'
  163  'z, -y+1/2, x+1/2'
  164  '-z, y+1/2, -x+1/2'
  165  'z, -x+1/2, -y+1/2'
  166  '-z, x+1/2, y+1/2'
  167  'z, y+1/2, -x+1/2'
  168  '-z, -y+1/2, x+1/2'
  169  '-z, x+1/2, -y+1/2'
  170  'z, -x+1/2, y+1/2'
  171  '-z, -y+1/2, -x+1/2'
  172  'z, y+1/2, x+1/2'
  173  '-z, -x+1/2, y+1/2'
  174  'z, x+1/2, -y+1/2'
  175  '-z, y+1/2, x+1/2'
  176  'z, -y+1/2, -x+1/2'
  177  'y, z+1/2, x+1/2'
  178  '-y, -z+1/2, -x+1/2'
  179  'x, z+1/2, -y+1/2'
  180  '-x, -z+1/2, y+1/2'
  181  '-y, z+1/2, -x+1/2'
  182  'y, -z+1/2, x+1/2'
  183  '-x, z+1/2, y+1/2'
  184  'x, -z+1/2, -y+1/2'
  185  '-y, -z+1/2, x+1/2'
  186  'y, z+1/2, -x+1/2'
  187  '-x, -z+1/2, -y+1/2'
  188  'x, z+1/2, y+1/2'
  189  'y, -z+1/2, -x+1/2'
  190  '-y, z+1/2, x+1/2'
  191  'x, -z+1/2, y+1/2'
  192  '-x, z+1/2, -y+1/2'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  4  0.0  0.0  0.0  1.0
  Ga  Ga1  4  0.0  0.0  0.0  1.0
  Re  Re2  4  0.0  0.0  0.5  1.0
  Os  Os3  4  0.0  0.0  0.5  1.0

Li Ga Re Os 0 1 - - - 2 3 o o o 
LiReOsGa is Caswellsilverite-derived structured and crystallizes in the cubic Fm-3m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to six Re(1,1,1) and four Os(1,1,1) atoms to form LiRe6Os4 octahedra that share corners with four equivalent Li(1)Re6Os4 octahedra; corners with six Ga(1,1,1)Re2Os5 octahedra; edges with four Li(1,1)Re6Os4 octahedra; edges with nine Ga(1,1,1,1)Re2Os5 octahedra; faces with four Ga(1,1,1)Re5Os3 octahedra; and faces with ten Li(1,1,1)Re6Os5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Li(1)-Re(1,1,1) bond lengths are 3.00 Å. All Li(1)-Os(1,1,1) bond lengths are 3.00 Å. In the second Li site, Li(1) is bonded to six Re(1,1,1) and five Os(1,1,1) atoms to form LiRe6Os5 octahedra that share corners with two equivalent Li(1)Re6Os5 octahedra; corners with six Ga(1,1)Re2Os5 octahedra; edges with four Ga(1,1,1,1)Re2Os5 octahedra; edges with seven Li(1,1,1)Re6Os4 octahedra; faces with nine Li(1,1,1)Re6Os4 octahedra; and faces with nine Ga(1,1,1,1)Re2Os5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Li(1)-Re(1,1,1) bond lengths are 3.00 Å. All Li(1)-Os(1,1,1) bond lengths are 3.00 Å. In the third Li site, Li(1) is bonded to five Re(1,1,1) and five Os(1,1,1) atoms to form LiRe5Os5 octahedra that share corners with four equivalent Li(1)Re5Os5 octahedra; corners with six Ga(1,1)Re2Os5 octahedra; edges with four Li(1,1,1)Re6Os5 octahedra; edges with nine Ga(1,1,1,1)Re2Os5 octahedra; faces with four Ga(1,1,1)Re5Os3 octahedra; and faces with ten Li(1,1,1)Re6Os4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Li(1)-Re(1,1,1) bond lengths are 3.00 Å. All Li(1)-Os(1,1,1) bond lengths are 3.00 Å. In the fourth Li site, Li(1) is bonded to four Re(1,1,1) and six Os(1,1,1) atoms to form LiRe4Os6 octahedra that share corners with four equivalent Li(1)Re4Os6 octahedra; corners with six Ga(1,1,1)Re5Os3 octahedra; edges with three Li(1,1)Re5Os5 octahedra; edges with seven Ga(1,1,1,1)Re2Os5 octahedra; faces with six Ga(1,1,1,1)Re2Os5 octahedra; and faces with eleven Li(1,1,1)Re6Os4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Li(1)-Re(1,1,1) bond lengths are 3.00 Å. All Li(1)-Os(1,1,1) bond lengths are 3.00 Å. There are four inequivalent Re sites. In the first Re site, Re(1) is bonded to six Li(1,1,1) and five Ga(1,1,1) atoms to form ReLi6Ga5 octahedra that share corners with four Re(1,1,1)Li6Ga5 octahedra; corners with five equivalent Os(1)Li4Ga3 octahedra;  an edgeedge with one Os(1)Li4Ga3 octahedra; edges with eight Re(1,1,1)Li6Ga5 octahedra; faces with six Re(1,1)Li6Ga4 octahedra; and faces with thirteen Os(1,1,1,1)Li4Ga3 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Re(1)-Ga(1,1,1) bond lengths are 3.00 Å. In the second Re site, Re(1) is bonded to six Li(1,1,1) and four Ga(1,1) atoms to form ReLi6Ga4 octahedra that share corners with two equivalent Re(1)Li6Ga4 octahedra; corners with eight Os(1,1)Li4Ga3 octahedra; edges with three Os(1,1)Li4Ga3 octahedra; edges with nine Re(1,1,1)Li6Ga4 octahedra; faces with seven Re(1,1)Li6Ga5 octahedra; and faces with eight Os(1,1,1)Li4Ga4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Re(1)-Ga(1,1) bond lengths are 3.00 Å. In the third Re site, Re(1) is bonded to four Li(1,1,1) and two Ga(1,1) atoms to form ReLi4Ga2 octahedra that share corners with four Re(1,1,1)Li6Ga5 octahedra; corners with twelve Os(1,1,1,1)Li4Ga3 octahedra; edges with six Os(1,1,1)Li4Ga3 octahedra; edges with nine Re(1,1,1)Li6Ga5 octahedra; and  a faceface with one Os(1)Li6Ga6 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Both Re(1)-Ga(1,1) bond lengths are 3.00 Å. In the fourth Re site, Re(1) is bonded to five Li(1,1,1) and three Ga(1,1,1) atoms to form ReLi5Ga3 octahedra that share corners with six Re(1,1,1)Li6Ga5 octahedra; corners with eight Os(1,1,1)Li4Ga3 octahedra; edges with four Re(1,1,1)Li6Ga5 octahedra; edges with eight Os(1,1,1,1)Li4Ga3 octahedra; faces with three Os(1,1)Li6Ga6 octahedra; and faces with five Re(1,1)Li6Ga5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Re(1)-Ga(1,1,1) bond lengths are 3.00 Å. There are four inequivalent Os sites. In the first Os site, Os(1) is bonded to four Li(1,1,1) and three Ga(1,1,1) atoms to form OsLi4Ga3 octahedra that share corners with five Os(1,1,1)Li4Ga3 octahedra; corners with twelve Re(1,1,1,1)Li6Ga5 octahedra; edges with five Os(1,1,1)Li4Ga4 octahedra; edges with six Re(1,1,1,1)Li6Ga5 octahedra;  a faceface with one Re(1)Li6Ga5 octahedra; and faces with four Os(1,1)Li6Ga6 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Os(1)-Ga(1,1,1) bond lengths are 3.00 Å. In the second Os site, Os(1) is bonded to four Li(1,1,1) and four Ga(1,1,1) atoms to form OsLi4Ga4 octahedra that share corners with two equivalent Os(1)Li4Ga3 octahedra; corners with ten Re(1,1,1)Li6Ga4 octahedra; edges with four Re(1,1)Li4Ga2 octahedra; edges with seven Os(1,1,1)Li4Ga3 octahedra; faces with four equivalent Os(1)Li6Ga6 octahedra; and faces with five Re(1,1)Li6Ga5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Os(1)-Ga(1,1,1) bond lengths are 3.00 Å. In the third Os site, Os(1) is bonded to six Li(1,1,1) and six Ga(1,1,1) atoms to form OsLi6Ga6 octahedra that share corners with six equivalent Re(1)Li4Ga2 octahedra; edges with two equivalent Re(1)Li5Ga3 octahedra; edges with eight Os(1,1)Li4Ga3 octahedra; faces with ten Os(1,1,1)Li4Ga3 octahedra; and faces with eleven Re(1,1,1,1)Li6Ga5 octahedra. The corner-sharing octahedra are not tilted. All Os(1)-Ga(1,1,1) bond lengths are 3.00 Å. In the fourth Os site, Os(1) is bonded to six Li(1,1,1) and four Ga(1,1,1) atoms to form OsLi6Ga4 octahedra that share corners with five Re(1,1)Li4Ga2 octahedra; corners with five Os(1,1)Li4Ga3 octahedra; edges with six Re(1,1,1)Li6Ga4 octahedra; edges with six Os(1,1,1)Li4Ga3 octahedra; faces with six Os(1,1)Li4Ga3 octahedra; and faces with eight Re(1,1,1)Li6Ga5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Os(1)-Ga(1,1,1) bond lengths are 3.00 Å. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent Re(1) and five Os(1,1,1) atoms to form GaRe2Os5 octahedra that share corners with eight Li(1,1,1)Re6Os4 octahedra; corners with eleven Ga(1,1,1,1)Re2Os5 octahedra; edges with six Ga(1,1,1)Re5Os3 octahedra; edges with eight Li(1,1,1,1)Re6Os4 octahedra;  a faceface with one Ga(1)Re5Os3 octahedra; and faces with three Li(1,1)Re6Os5 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the second Ga site, Ga(1) is bonded to five Re(1,1,1) and three Os(1,1,1) atoms to form GaRe5Os3 octahedra that share corners with five Li(1,1)Re6Os4 octahedra; corners with ten Ga(1,1,1,1)Re2Os5 octahedra; edges with four Ga(1,1,1)Re2Os5 octahedra; edges with seven Li(1,1,1,1)Re6Os4 octahedra; faces with two Ga(1,1)Re2Os5 octahedra; and faces with seven Li(1,1,1,1)Re6Os4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the third Ga site, Ga(1) is bonded to three Re(1,1,1) and five Os(1,1,1) atoms to form GaRe3Os5 octahedra that share corners with six Li(1,1,1)Re6Os4 octahedra; corners with eight Ga(1,1,1,1)Re2Os5 octahedra; edges with six Li(1,1,1,1)Re6Os4 octahedra; edges with seven Ga(1,1,1)Re2Os5 octahedra;  a faceface with one Ga(1)Re4Os4 octahedra; and faces with seven Li(1,1,1,1)Re6Os4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the fourth Ga site, Ga(1) is bonded to four Re(1,1,1) and four Os(1,1,1) atoms to form GaRe4Os4 octahedra that share corners with five Li(1,1)Re5Os5 octahedra; corners with nine Ga(1,1,1,1)Re2Os5 octahedra; edges with five Ga(1,1,1)Re2Os5 octahedra; edges with eight Li(1,1,1,1)Re6Os4 octahedra; faces with two Ga(1,1)Re5Os3 octahedra; and faces with six Li(1,1,1,1)Re6Os4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°.