data_KMnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnBr2
_chemical_formula_sum   'K1 Mn1 Br2'
_cell_volume   133.64
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.25  1.0
  Br  Br0  1  0.01  0.0  0.03  1.0
  Br  Br1  1  0.01  0.0  0.47  1.0

data_KMnBr2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.01
_cell_length_b   7.83
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   KMnBr2
_chemical_formula_sum   'K2 Mn2 Br4'
_cell_volume   267.27
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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
  K  K0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.75  1.0
  Br  Br2  2  0.0  0.0  0.53  1.0
  Br  Br3  2  0.0  0.0  0.97  1.0

K Mn Br Br