data_[K6Ca2F14]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0911]
_cell_length_b [9.3477]
_cell_length_c [6.6506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K3CaF7]
_chemical_formula_sum '[K6 Ca2 F14]'
_cell_volume [425.7924]
_cell_formula_units_Z [2]
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  0.4946  0.2747  0.4830  1.0
  K  K1  2  0.4903  0.0000  0.9223  1.0
  Ca  Ca2  2  0.0578  0.0000  0.0533  1.0
  F  F3  4  0.0963  0.2457  0.1711  1.0
  F  F4  4  0.3755  0.2966  0.7733  1.0
  F  F5  2  0.1547  0.0000  0.8189  1.0
  F  F6  2  0.3669  0.0000  0.4365  1.0
  F  F7  2  0.3724  0.5000  0.1643  1.0
]