data_FeNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Br
_chemical_formula_sum   'Fe1 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
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.28  0.79  0.5  1.0
  Ni  Ni3  1  0.28  0.21  0.5  1.0
  Br  Br0  1  0.56  0.0  0.0  1.0

data_FeNi2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.39
_cell_length_b   3.0
_cell_length_c   4.39
_cell_angle_alpha   90.0
_cell_angle_beta   108.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FeNi2Br
_chemical_formula_sum   'Fe1 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'
  2  '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  0.28  0.5  0.79  1.0
  Ni  Ni2  1  0.28  0.5  0.21  1.0
  Br  Br3  1  0.56  0.0  0.0  1.0

Fe Ni Ni Br
FeNi2Br crystallizes in the triclinic P1 space group. Fe(1) is bonded in a distorted single-bond geometry to two equivalent Ni(2) and one Br(1) atom. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe(1)-Ni(2) bond length. The Fe(1)-Br(1) bond length is 1.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted water-like geometry to two equivalent Ni(2) and two equivalent Br(1) atoms. There is one shorter (1.89 Å) and one longer (2.51 Å) Ni(1)-Ni(2) bond length. There is one shorter (1.97 Å) and one longer (1.98 Å) Ni(1)-Br(1) bond length. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent Ni(1), and two equivalent Br(1) atoms. There is one shorter (2.32 Å) and one longer (2.33 Å) Ni(2)-Br(1) bond length. Br(1) is bonded in a 3-coordinate geometry to one Fe(1), two equivalent Ni(1), and two equivalent Ni(2) atoms.