data_KMnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95
_cell_length_b   7.95
_cell_length_c   7.95
_cell_angle_alpha   148.9
_cell_angle_beta   148.9
_cell_angle_gamma   44.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnBr2
_chemical_formula_sum   'K1 Mn1 Br2'
_cell_volume   133.59
_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  0.13  0.0  0.68  1.0
  Br  Br0  1  0.0  0.0  0.35  1.0
  Br  Br1  1  0.0  0.13  0.68  1.0

data_KMnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   7.95
_cell_angle_alpha   105.55
_cell_angle_beta   105.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnBr2
_chemical_formula_sum   'K1 Mn1 Br2'
_cell_volume   133.59
_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  0.68  0.55  0.55  1.0
  Br  Br2  1  0.35  0.35  0.35  1.0
  Br  Br3  1  0.55  0.68  0.55  1.0

K Mn Br Br