data_[K6Sm4Mn2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sm  1.1700  1.8500  1.2290
  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 [7.1750]
_cell_length_b [12.6098]
_cell_length_c [8.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Sm2MnSe6]
_chemical_formula_sum '[K6 Sm4 Mn2 Se12]'
_cell_volume [694.8974]
_cell_formula_units_Z [2]
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  0.0000  0.1696  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  4  0.0000  0.3312  0.0000  1.0
  Mn  Mn3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2263  0.1569  0.2044  1.0
  Se  Se5  4  0.2336  0.0000  0.8092  1.0
]