data_Cu2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   2.96
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   95.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2NiBr
_chemical_formula_sum   'Cu2 Ni1 Br1'
_cell_volume   62.91
_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
  Cu  Cu1  1  0.2  0.0  0.01  1.0
  Cu  Cu2  1  0.53  0.48  0.76  1.0
  Ni  Ni3  1  0.19  0.0  0.58  1.0
  Br  Br0  1  0.97  0.48  0.68  1.0

data_Cu2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.32
_cell_length_c   6.44
_cell_angle_alpha   95.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2NiBr
_chemical_formula_sum   'Cu2 Ni1 Br1'
_cell_volume   62.91
_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
  Cu  Cu0  1  0.0  0.8  0.99  1.0
  Cu  Cu1  1  0.52  0.47  0.24  1.0
  Ni  Ni2  1  0.0  0.81  0.42  1.0
  Br  Br3  1  0.52  0.03  0.32  1.0

Cu Cu Ni Br
Cu Cu Ni Br 0 3 - - - 0 3 - o - 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 o o - 0 0 o + o 1 3 - o o 1 3 o o o 1 2 o o o 2 3 - - o 2 3 - o o 