data_Ca2TlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   3.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlMo
_chemical_formula_sum   'Ca2 Tl1 Mo1'
_cell_volume   109.47
_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  0.65  0.0  0.95  1.0
  Ca  Ca1  1  0.0  0.65  0.95  1.0
  Tl  Tl3  1  0.65  0.65  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Ca2TlMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   3.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TlMo
_chemical_formula_sum   'Ca4 Tl2 Mo2'
_cell_volume   218.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.33  0.33  0.95  1.0
  Tl  Tl1  2  0.15  0.5  0.0  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Ca Ca Tl Mo
Ca2MoTl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2MoTl clusters. Ca(1) is bonded in a distorted L-shaped geometry to one Mo(1) and one Tl(1) atom. The Ca(1)-Mo(1) bond length is 1.86 Å. The Ca(1)-Tl(1) bond length is 1.86 Å. Mo(1) is bonded in an L-shaped geometry to two equivalent Ca(1) atoms. Tl(1) is bonded in an L-shaped geometry to two equivalent Ca(1) atoms.