data_CuNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   143.19
_cell_angle_beta   126.17
_cell_angle_gamma   66.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Br
_chemical_formula_sum   'Cu1 Ni2 Br1'
_cell_volume   54.8
_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  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.2  0.99  1.0
  Ni  Ni3  1  0.54  0.0  0.06  1.0
  Br  Br0  1  0.0  0.0  0.05  1.0

data_CuNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.4
_cell_length_c   4.86
_cell_angle_alpha   116.92
_cell_angle_beta   108.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Br
_chemical_formula_sum   'Cu1 Ni2 Br1'
_cell_volume   54.8
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.01  0.21  0.21  1.0
  Ni  Ni2  1  0.47  0.94  0.47  1.0
  Br  Br3  1  0.95  0.95  0.95  1.0

Cu Ni Ni Br