data_TlCdMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   145.69
_cell_angle_beta   128.53
_cell_angle_gamma   63.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdMo2
_chemical_formula_sum   'Tl1 Cd1 Mo2'
_cell_volume   78.49
_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
  Tl  Tl3  1  0.67  0.0  0.68  1.0
  Cd  Cd0  1  0.0  0.0  0.32  1.0
  Mo  Mo1  1  0.67  0.0  0.29  1.0
  Mo  Mo2  1  0.0  0.0  0.12  1.0

data_TlCdMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.9
_cell_length_c   5.65
_cell_angle_alpha   115.74
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdMo2
_chemical_formula_sum   'Tl1 Cd1 Mo2'
_cell_volume   78.49
_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
  Tl  Tl0  1  0.98  0.32  0.98  1.0
  Cd  Cd1  1  0.68  0.68  0.68  1.0
  Mo  Mo2  1  0.38  0.71  0.38  1.0
  Mo  Mo3  1  0.88  0.88  0.88  1.0

Tl Cd Mo Mo
Tl Cd Mo Mo 0 2 o o o 0 3 + o + 1 3 o o o 1 2 - o o 