data_FeNiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   5.79
_cell_length_c   3.13
_cell_angle_alpha   79.99
_cell_angle_beta   69.55
_cell_angle_gamma   30.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiBr
_chemical_formula_sum   'Fe1 Ni1 Br1'
_cell_volume   50.52
_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
  Fe  Fe1  1  0.78  0.58  0.51  1.0
  Ni  Ni2  1  0.78  0.58  0.56  1.0
  Br  Br0  1  0.78  0.58  0.98  1.0

data_FeNiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.55
_cell_length_b   11.03
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   124.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeNiBr
_chemical_formula_sum   'Fe2 Ni2 Br2'
_cell_volume   101.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Fe  Fe0  2  0.01  0.5  0.29  1.0
  Ni  Ni1  2  0.06  0.5  0.33  1.0
  Br  Br2  2  0.48  0.5  0.76  1.0

Fe Ni Br