data_KMnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnSe
_chemical_formula_sum   'K1 Mn1 Se1'
_cell_volume   75.89
_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  0.68  1.0
  Mn  Mn1  1  0.0  0.25  0.72  1.0
  Se  Se2  1  0.95  0.12  0.16  1.0

data_KMnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnSe
_chemical_formula_sum   'K1 Mn1 Se1'
_cell_volume   75.89
_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  0.68  1.0
  Mn  Mn1  1  0.0  0.25  0.72  1.0
  Se  Se2  1  0.95  0.12  0.16  1.0

K Mn Se
K Mn Se 0 1 o o o 0 2 - o + 0 2 - o o 1 2 - o + 1 2 - o o 