data_MnBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   5.26
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi2Br
_chemical_formula_sum   'Mn1 Bi2 Br1'
_cell_volume   108.33
_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
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.63  0.93  1.0
  Bi  Bi1  1  0.76  0.63  0.0  1.0
  Br  Br2  1  0.76  0.0  0.93  1.0

data_MnBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.26
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi2Br
_chemical_formula_sum   'Mn1 Bi2 Br1'
_cell_volume   108.33
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.63  0.93  1.0
  Bi  Bi2  1  0.76  0.63  -0.0  1.0
  Br  Br3  1  0.76  0.0  0.93  1.0

Mn Bi Bi Br
Mn Bi Bi Br 0 3 - o - 1 2 - o + 
MnBi2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MnBi2Br cluster. Mn(1) is bonded in a single-bond geometry to one Bi(1) and one Br(1) atom. The Mn(1)-Bi(1) bond length is 1.99 Å. The Mn(1)-Br(1) bond length is 0.94 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted L-shaped geometry to one Mn(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 0.94 Å. In the second Bi site, Bi(2) is bonded in a distorted L-shaped geometry to one Bi(1) and one Br(1) atom. The Bi(2)-Br(1) bond length is 1.99 Å. Br(1) is bonded in a distorted single-bond geometry to one Mn(1) and one Bi(2) atom.