data_MnBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBr3
_chemical_formula_sum   'Mn1 Br3'
_cell_volume   121.72
_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
  Br  Br0  1  1.0  0.1  0.69  1.0
  Br  Br1  1  1.0  0.1  0.97  1.0
  Br  Br2  1  0.0  0.0  0.33  1.0

data_MnBr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.63
_cell_length_b   6.29
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnBr3
_chemical_formula_sum   'Mn2 Br6'
_cell_volume   243.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Br  Br1  2  0.0  0.0  0.33  1.0
  Br  Br2  2  0.1  0.0  0.69  1.0
  Br  Br3  2  0.1  0.0  0.97  1.0

Mn Br Br Br
Mn Br Br Br 0 2 - o - 0 1 - o - 0 3 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 + o o 1 2 o o o 2 3 + o + 3 3 + + o 3 3 o + o 3 3 + o o 