data_FeNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   144.93
_cell_angle_beta   128.4
_cell_angle_gamma   63.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Br
_chemical_formula_sum   'Fe1 Ni2 Br1'
_cell_volume   54.15
_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  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.16  0.11  1.0
  Ni  Ni3  1  0.49  0.0  0.1  1.0
  Br  Br0  1  0.0  0.0  0.2  1.0

data_FeNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.31
_cell_length_c   4.96
_cell_angle_alpha   115.8
_cell_angle_beta   107.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Br
_chemical_formula_sum   'Fe1 Ni2 Br1'
_cell_volume   54.15
_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  Fe0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.1  0.6  1.0
  Ni  Ni2  1  0.84  0.95  0.95  1.0
  Br  Br3  1  0.0  0.2  0.2  1.0

Fe Ni Ni Br
Fe Ni Ni Br 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 + o o 