data_CaLaTlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTlMo
_chemical_formula_sum   'Ca1 La1 Tl1 Mo1'
_cell_volume   97.64
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.48  0.48  0.48  1.0
  Tl  Tl3  1  0.83  0.83  0.83  1.0
  Mo  Mo2  1  0.65  0.65  0.65  1.0

data_CaLaTlMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaTlMo
_chemical_formula_sum   'Ca3 La3 Tl3 Mo3'
_cell_volume   292.92
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.52  1.0
  Tl  Tl2  3  0.0  0.0  0.17  1.0
  Mo  Mo3  3  0.0  0.0  0.35  1.0

Ca La Tl Mo
Ca La Tl Mo 0 2 - - - 1 3 o o o 2 3 o o o 
CaLaMoTl crystallizes in the trigonal R3m space group. Ca(1) is bonded to three equivalent Mo(1) and one Tl(1) atom to form distorted CaTlMo3 trigonal pyramids that share  a cornercorner with one Mo(1)Ca3LaTl trigonal bipyramid and corners with six equivalent Ca(1)TlMo3 trigonal pyramids. All Ca(1)-Mo(1) bond lengths are 2.99 Å. The Ca(1)-Tl(1) bond length is 2.19 Å. La(1) is bonded in a distorted single-bond geometry to one Mo(1) atom. The La(1)-Mo(1) bond length is 2.19 Å. Mo(1) is bonded to three equivalent Ca(1), one La(1), and one Tl(1) atom to form distorted MoCa3LaTl trigonal bipyramids that share corners with six equivalent Mo(1)Ca3LaTl trigonal bipyramids and  a cornercorner with one Ca(1)TlMo3 trigonal pyramid. The Mo(1)-Tl(1) bond length is 2.19 Å. Tl(1) is bonded in a distorted linear geometry to one Ca(1) and one Mo(1) atom.