data_KMnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   3.79
_cell_angle_alpha   104.55
_cell_angle_beta   104.55
_cell_angle_gamma   88.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnBr2
_chemical_formula_sum   'K1 Mn1 Br2'
_cell_volume   120.37
_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  0.16  0.0  0.0  1.0
  Br  Br0  1  0.41  0.96  0.77  1.0
  Br  Br1  1  0.41  0.04  0.77  1.0

data_KMnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   88.83
_cell_angle_beta   75.45
_cell_angle_gamma   75.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnBr2
_chemical_formula_sum   'K1 Mn1 Br2'
_cell_volume   120.37
_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  K0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.84  0.0  1.0
  Br  Br2  1  0.77  0.59  0.04  1.0
  Br  Br3  1  0.77  0.59  0.96  1.0

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