data_CrNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Br
_chemical_formula_sum   'Cr1 Ni2 Br1'
_cell_volume   56.92
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.3  0.75  0.56  1.0
  Ni  Ni3  1  0.3  0.25  0.56  1.0
  Br  Br0  1  0.61  0.0  0.0  1.0

data_CrNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   106.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Br
_chemical_formula_sum   'Cr1 Ni2 Br1'
_cell_volume   56.92
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.56  0.3  0.25  1.0
  Ni  Ni2  1  0.56  0.3  0.75  1.0
  Br  Br3  1  0.0  0.61  0.0  1.0

Cr Ni Ni Br
CrNi2Br crystallizes in the triclinic P1 space group. Cr(1) is bonded in a 1-coordinate geometry to two equivalent Ni(2) and two equivalent Br(1) atoms. There is one shorter (2.00 Å) and one longer (2.27 Å) Cr(1)-Ni(2) bond length. There is one shorter (1.71 Å) and one longer (2.66 Å) Cr(1)-Br(1) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent Ni(2) and two equivalent Br(1) atoms. There is one shorter (2.17 Å) and one longer (2.20 Å) Ni(1)-Ni(2) bond length. There is one shorter (2.00 Å) and one longer (2.27 Å) Ni(1)-Br(1) bond length. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to two equivalent Cr(1), two equivalent Ni(1), and two equivalent Br(1) atoms. There is one shorter (2.38 Å) and one longer (2.60 Å) Ni(2)-Br(1) bond length. Br(1) is bonded in a 6-coordinate geometry to two equivalent Cr(1), two equivalent Ni(1), and two equivalent Ni(2) atoms.