data_[K4Ce4Mg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7616]
_cell_length_b [4.3781]
_cell_length_c [14.7514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCeMgSe3]
_chemical_formula_sum '[K4 Ce4 Mg4 Se12]'
_cell_volume [759.6061]
_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  0.2050  0.7500  0.9964  1
  Ce  Ce1  4  0.0147  0.2500  0.7308  1
  Mg  Mg2  4  0.2329  0.2500  0.2172  1
  Se  Se3  4  0.0427  0.2500  0.1343  1
  Se  Se4  4  0.0989  0.7500  0.6089  1
  Se  Se5  4  0.2401  0.7500  0.3174  1
]