data_BaCaMgOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaMgOs
_chemical_formula_sum   'Ba1 Ca1 Mg1 Os1'
_cell_volume   101.23
_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
  Ba  Ba0  1  0.7  0.7  0.7  1.0
  Ca  Ca1  1  0.85  0.85  0.85  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.55  0.55  0.55  1.0

data_BaCaMgOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaMgOs
_chemical_formula_sum   'Ba3 Ca3 Mg3 Os3'
_cell_volume   303.68
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ba  Ba0  3  0.0  0.0  0.3  1.0
  Ca  Ca1  3  0.0  0.0  0.15  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  Os  Os3  3  0.0  0.0  0.45  1.0

Ba Ca Mg Os
Ba Ca Mg Os 0 3 o o o 0 1 o o o 1 2 + + + 
BaCaMgOs crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Os(1) atom. The Ba(1)-Ca(1) bond length is 1.93 Å. The Ba(1)-Os(1) bond length is 1.93 Å. Ca(1) is bonded to one Ba(1), one Mg(1), and three equivalent Os(1) atoms to form distorted corner-sharing CaBaMgOs3 trigonal bipyramids. The Ca(1)-Mg(1) bond length is 1.93 Å. All Ca(1)-Os(1) bond lengths are 3.05 Å. Mg(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. Os(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Ca(1) atoms.