data_TlCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.28
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   100.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuMo2
_chemical_formula_sum   'Tl1 Cu1 Mo2'
_cell_volume   68.3
_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  0.58  0.14  0.83  1.0
  Cu  Cu0  1  0.22  0.0  0.33  1.0
  Mo  Mo1  1  0.76  0.14  0.55  1.0
  Mo  Mo2  1  0.03  0.0  0.23  1.0

data_TlCuMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.28
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   100.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuMo2
_chemical_formula_sum   'Tl1 Cu1 Mo2'
_cell_volume   68.3
_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  0.58  0.14  0.83  1.0
  Cu  Cu1  1  0.22  0.0  0.33  1.0
  Mo  Mo2  1  0.03  0.0  0.23  1.0
  Mo  Mo3  1  0.76  0.14  0.55  1.0

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