data_[K1Mn1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9066]
_cell_length_b [4.2078]
_cell_length_c [6.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KMnSe2]
_chemical_formula_sum '[K1 Mn1 Se2]'
_cell_volume [140.0472]
_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  0.4942  0.0000  0.6782  1
  Mn  Mn1  1  0.0016  0.5000  0.2171  1
  Se  Se2  1  0.0192  0.0000  0.0541  1
  Se  Se3  1  0.9850  0.5000  0.5506  1
]