data_TlCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   149.27
_cell_angle_beta   145.84
_cell_angle_gamma   46.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Br
_chemical_formula_sum   'Tl1 Cu2 Br1'
_cell_volume   86.85
_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  0.97  0.01  1.0
  Cu  Cu1  1  0.78  0.0  0.54  1.0
  Cu  Cu2  1  0.0  0.0  0.3  1.0
  Br  Br0  1  0.0  0.0  0.5  1.0

data_TlCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.95
_cell_length_c   6.72
_cell_angle_alpha   107.08
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Br
_chemical_formula_sum   'Tl1 Cu2 Br1'
_cell_volume   86.85
_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  0.03  0.03  0.03  1.0
  Cu  Cu1  1  0.0  0.3  0.3  1.0
  Cu  Cu2  1  0.0  0.54  0.76  1.0
  Br  Br3  1  0.0  0.5  0.5  1.0

Tl Cu Cu Br