data_[K4Mg4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6742]
_cell_length_b [5.3830]
_cell_length_c [7.4708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KMgF3]
_chemical_formula_sum '[K4 Mg4 F12]'
_cell_volume [286.5333]
_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  0.3832  0.2304  0.3735  1.0
  Mg  Mg1  4  0.0808  0.7405  0.6156  1.0
  F  F2  4  0.0544  0.5677  0.8589  1.0
  F  F3  4  0.1658  0.0816  0.0343  1.0
  F  F4  4  0.3448  0.6848  0.2628  1.0
]