data_[K4Sm4Zr2Se12]
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
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2138]
_cell_length_b [12.3629]
_cell_length_c [8.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Sm2ZrSe6]
_chemical_formula_sum '[K4 Sm4 Zr2 Se12]'
_cell_volume [700.5579]
_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  0.1706  0.0000  1.0
  Sm  Sm1  4  0.0000  0.3332  0.5000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2262  0.1566  0.7017  1.0
  Se  Se4  4  0.2430  0.0000  0.2998  1.0
]