data_CuNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.07
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   95.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Br
_chemical_formula_sum   'Cu1 Ni2 Br1'
_cell_volume   59.54
_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  0.55  0.53  0.21  1.0
  Ni  Ni3  1  0.93  0.53  0.99  1.0
  Br  Br0  1  0.24  0.0  0.1  1.0

data_CuNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.13
_cell_length_c   6.24
_cell_angle_alpha   95.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Br
_chemical_formula_sum   'Cu1 Ni2 Br1'
_cell_volume   59.54
_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  0.47  0.07  0.01  1.0
  Ni  Ni2  1  0.47  0.45  0.79  1.0
  Br  Br3  1  0.0  0.76  0.9  1.0

Cu Ni Ni Br