data_[K4Mn8Se12]
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 [C2/m]
_cell_length_a [24.4405]
_cell_length_b [4.1538]
_cell_length_c [7.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KMn2Se3]
_chemical_formula_sum '[K4 Mn8 Se12]'
_cell_volume [721.4319]
_cell_formula_units_Z [4]
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  4  0.1472  0.5000  0.4324  1.0
  Mn  Mn1  4  0.0530  0.0000  0.9098  1.0
  Mn  Mn2  4  0.2005  0.5000  0.0061  1.0
  Se  Se3  4  0.0461  0.0000  0.2328  1.0
  Se  Se4  4  0.1001  0.5000  0.8303  1.0
  Se  Se5  4  0.2303  0.0000  0.2111  1.0
]