data_TlCuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.66
_cell_length_c   2.87
_cell_angle_alpha   78.56
_cell_angle_beta   76.67
_cell_angle_gamma   24.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuMo
_chemical_formula_sum   'Tl1 Cu1 Mo1'
_cell_volume   52.23
_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
  Tl  Tl2  1  0.95  0.11  0.29  1.0
  Cu  Cu0  1  0.95  0.11  0.14  1.0
  Mo  Mo1  1  0.95  0.11  0.31  1.0

data_TlCuMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.89
_cell_length_b   12.74
_cell_length_c   2.87
_cell_angle_alpha   90.0
_cell_angle_beta   132.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCuMo
_chemical_formula_sum   'Tl2 Cu2 Mo2'
_cell_volume   104.46
_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
  Tl  Tl0  2  0.29  0.0  0.24  1.0
  Cu  Cu1  2  0.14  0.0  0.09  1.0
  Mo  Mo2  2  0.31  0.0  0.26  1.0

Tl Cu Mo
Tl Cu Mo 0 2 o o o 0 1 o o o 1 2 o o o 