data_BaMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Br
_chemical_formula_sum   'Ba1 Mn2 Br1'
_cell_volume   112.62
_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
  Ba  Ba0  1  0.0  0.0  0.53  1.0
  Mn  Mn2  1  0.32  0.0  0.91  1.0
  Mn  Mn3  1  0.32  0.0  0.14  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Br
_chemical_formula_sum   'Ba1 Mn2 Br1'
_cell_volume   112.62
_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
  Ba  Ba0  1  0.0  0.0  0.53  1.0
  Mn  Mn1  1  0.32  0.0  0.14  1.0
  Mn  Mn2  1  0.32  0.0  0.91  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Mn Mn Br
Ba Mn Mn Br 0 2 - o o 0 2 o o o 0 0 o + o 0 0 + o o 0 1 - o o 0 1 o o o 0 3 o o + 1 3 o o + 1 2 o o + 2 3 o o o 
BaMn2Br crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1), two equivalent Mn(1), and two equivalent Mn(2) atoms. All Ba(1)-Ba(1) bond lengths are 3.55 Å. There is one shorter (3.69 Å) and one longer (4.26 Å) Ba(1)-Mn(1) bond length. There is one shorter (3.69 Å) and one longer (4.26 Å) Ba(1)-Mn(2) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and two equivalent Br(1) atoms. There is one shorter (1.38 Å) and one longer (2.54 Å) Mn(1)-Br(1) bond length. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and two equivalent Br(1) atoms. There is one shorter (1.69 Å) and one longer (2.72 Å) Mn(2)-Br(1) bond length. Br(1) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Mn(2) atoms.