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 [C2/m]
_cell_length_a [10.5677]
_cell_length_b [3.9896]
_cell_length_c [7.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KMgF3]
_chemical_formula_sum '[K4 Mg4 F12]'
_cell_volume [299.1159]
_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  0.1171  0.5000  0.3880  1.0
  Mg  Mg1  4  0.1309  0.0000  0.9216  1.0
  F  F2  4  0.0648  0.0000  0.1645  1.0
  F  F3  4  0.1445  0.0000  0.6541  1.0
  F  F4  4  0.1700  0.5000  0.9541  1.0
]