data_[K4Pr4Mg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pr  1.1300  1.8500  1.0600
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9603]
_cell_length_b [4.4579]
_cell_length_c [12.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KPrMgSe3]
_chemical_formula_sum '[K4 Pr4 Mg4 Se12]'
_cell_volume [684.8207]
_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  0.1624  0.7500  0.9988  1
  Pr  Pr1  4  0.0220  0.7500  0.6688  1
  Mg  Mg2  4  0.2429  0.7500  0.2867  1
  Se  Se3  4  0.0480  0.2500  0.8262  1
  Se  Se4  4  0.1087  0.7500  0.4415  1
  Se  Se5  4  0.2165  0.2500  0.1898  1
]