data_[K4Ca4Mg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6448]
_cell_length_b [14.1683]
_cell_length_c [11.1455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KCaMgSe3]
_chemical_formula_sum '[K4 Ca4 Mg4 Se12]'
_cell_volume [733.4689]
_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  0.0000  0.2593  0.7500  1
  Ca  Ca1  4  0.0000  0.5000  0.0000  1
  Mg  Mg2  4  0.0000  0.0083  0.2500  1
  Se  Se3  8  0.0000  0.1151  0.0623  1
  Se  Se4  4  0.0000  0.4185  0.2500  1
]