data_Cr2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CoBr
_chemical_formula_sum   'Cr2 Co1 Br1'
_cell_volume   55.14
_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  Cr2  1  0.35  0.75  0.47  1.0
  Cr  Cr3  1  0.35  0.25  0.47  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.69  0.0  0.0  1.0

data_Cr2CoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   104.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CoBr
_chemical_formula_sum   'Cr2 Co1 Br1'
_cell_volume   55.14
_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  0.47  0.35  0.25  1.0
  Cr  Cr1  1  0.47  0.35  0.75  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.69  0.0  1.0

Cr Cr Co Br
Cr Cr Co Br 0 2 o + o 0 2 o + + 0 1 o + o 0 1 o o o 0 3 o + o 0 3 o + + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 2 3 - o o 
Cr2CoBr crystallizes in the triclinic P1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted L-shaped geometry to two equivalent Cr(2) and two equivalent Br(1) atoms. There is one shorter (2.17 Å) and one longer (2.24 Å) Cr(1)-Cr(2) bond length. There is one shorter (2.14 Å) and one longer (2.27 Å) Cr(1)-Br(1) bond length. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to two equivalent Cr(1), two equivalent Co(1), and two equivalent Br(1) atoms. There is one shorter (2.14 Å) and one longer (2.27 Å) Cr(2)-Co(1) bond length. There is one shorter (2.51 Å) and one longer (2.63 Å) Cr(2)-Br(1) bond length. Co(1) is bonded in a distorted single-bond geometry to two equivalent Cr(2) and one Br(1) atom. The Co(1)-Br(1) bond length is 1.36 Å. Br(1) is bonded in a 5-coordinate geometry to two equivalent Cr(1), two equivalent Cr(2), and one Co(1) atom.