data_NbCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   3.23
_cell_angle_alpha   100.01
_cell_angle_beta   100.01
_cell_angle_gamma   106.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuBr2
_chemical_formula_sum   'Nb1 Cu1 Br2'
_cell_volume   82.84
_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
  Nb  Nb3  1  0.17  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.58  0.88  0.0  1.0
  Br  Br1  1  0.58  0.12  0.0  1.0

data_NbCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   106.39
_cell_angle_beta   100.01
_cell_angle_gamma   100.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuBr2
_chemical_formula_sum   'Nb1 Cu1 Br2'
_cell_volume   82.84
_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
  Nb  Nb0  1  0.0  0.17  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  -0.0  0.58  0.88  1.0
  Br  Br3  1  -0.0  0.58  0.12  1.0

Nb Cu Br Br