data_CuNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   3.04
_cell_angle_alpha   103.14
_cell_angle_beta   103.14
_cell_angle_gamma   111.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Br
_chemical_formula_sum   'Cu1 Ni2 Br1'
_cell_volume   56.28
_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  0.69  0.06  0.39  1.0
  Ni  Ni3  1  0.69  0.94  0.39  1.0
  Br  Br0  1  0.61  0.0  0.0  1.0

data_CuNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   111.94
_cell_angle_beta   103.14
_cell_angle_gamma   103.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Br
_chemical_formula_sum   'Cu1 Ni2 Br1'
_cell_volume   56.28
_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  0.39  0.69  0.94  1.0
  Ni  Ni2  1  0.39  0.69  0.06  1.0
  Br  Br3  1  -0.0  0.61  0.0  1.0

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