data_TaCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   143.27
_cell_angle_beta   143.27
_cell_angle_gamma   52.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuBr2
_chemical_formula_sum   'Ta1 Cu1 Br2'
_cell_volume   77.66
_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  Ta3  1  0.9  0.0  0.7  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.39  1.0
  Br  Br1  1  0.0  0.9  0.7  1.0

data_TaCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   6.02
_cell_angle_alpha   108.36
_cell_angle_beta   108.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuBr2
_chemical_formula_sum   'Ta1 Cu1 Br2'
_cell_volume   77.66
_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  Ta0  1  0.7  0.8  0.8  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.39  0.39  0.39  1.0
  Br  Br3  1  0.8  0.7  0.8  1.0

Ta Cu Br Br