data_Mg2CrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CrBr
_chemical_formula_sum   'Mg2 Cr1 Br1'
_cell_volume   77.56
_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
  Mg  Mg2  1  0.92  0.0  0.91  1.0
  Mg  Mg3  1  0.92  0.0  0.33  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0

data_Mg2CrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CrBr
_chemical_formula_sum   'Mg2 Cr1 Br1'
_cell_volume   77.56
_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
  Mg  Mg0  1  0.92  0.0  0.33  1.0
  Mg  Mg1  1  0.92  0.0  0.91  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.12  1.0

Mg Mg Cr Br
Mg2CrBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mg2CrBr cluster. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Cr(1) atom. The Mg(1)-Cr(1) bond length is 0.79 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Br(1) atom. The Mg(2)-Br(1) bond length is 1.74 Å. Cr(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Br(1) atom. The Cr(1)-Br(1) bond length is 0.98 Å. Br(1) is bonded in a linear geometry to one Mg(2) and one Cr(1) atom.