data_TlCu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35
_cell_length_b   9.35
_cell_length_c   9.35
_cell_angle_alpha   17.79
_cell_angle_beta   17.79
_cell_angle_gamma   17.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Mo
_chemical_formula_sum   'Tl1 Cu2 Mo1'
_cell_volume   66.71
_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  0.0  0.0  0.8  1.0
  Cu  Cu0  1  0.0  0.0  0.07  1.0
  Cu  Cu1  1  0.0  0.0  0.53  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_TlCu2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   2.89
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   100.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCu2Mo
_chemical_formula_sum   'Tl2 Cu4 Mo2'
_cell_volume   133.41
_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  0.0  0.0  0.2  1.0
  Cu  Cu1  2  0.0  0.0  0.47  1.0
  Cu  Cu2  2  0.0  0.0  0.93  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

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