data_TaCuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93
_cell_length_b   7.9
_cell_length_c   3.03
_cell_angle_alpha   79.49
_cell_angle_beta   78.42
_cell_angle_gamma   22.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuBr
_chemical_formula_sum   'Ta1 Cu1 Br1'
_cell_volume   70.06
_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
  Ta  Ta2  1  0.09  0.2  0.2  1.0
  Cu  Cu1  1  0.09  0.2  0.23  1.0
  Br  Br0  1  0.09  0.2  0.82  1.0

data_TaCuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   15.24
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   133.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCuBr
_chemical_formula_sum   'Ta2 Cu2 Br2'
_cell_volume   140.13
_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
  Ta  Ta0  2  0.2  0.0  0.71  1.0
  Cu  Cu1  2  0.2  0.0  0.68  1.0
  Br  Br2  2  0.2  0.0  0.09  1.0

Ta Cu Br