data_CaMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.39
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Br
_chemical_formula_sum   'Ca1 Mn2 Br1'
_cell_volume   79.74
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.2  0.73  1.0
  Mn  Mn3  1  0.66  0.0  0.73  1.0
  Br  Br0  1  0.66  0.2  0.0  1.0

data_CaMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.39
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Br
_chemical_formula_sum   'Ca1 Mn2 Br1'
_cell_volume   79.74
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.2  0.73  1.0
  Mn  Mn2  1  0.66  0.0  0.73  1.0
  Br  Br3  1  0.66  0.2  0.0  1.0

Ca Mn Mn Br
CaMn2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaMn2Br cluster. Ca(1) is bonded in a 1-coordinate geometry to one Mn(1) and one Br(1) atom. The Ca(1)-Mn(1) bond length is 1.71 Å. The Ca(1)-Br(1) bond length is 1.42 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(2), and one Br(1) atom. The Mn(1)-Mn(2) bond length is 1.42 Å. The Mn(1)-Br(1) bond length is 1.86 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Mn(1) and one Br(1) atom. The Mn(2)-Br(1) bond length is 1.71 Å. Br(1) is bonded in a 2-coordinate geometry to one Ca(1), one Mn(1), and one Mn(2) atom.