data_[Ca4Zn2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5768]
_cell_length_b [5.8131]
_cell_length_c [9.2518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2ZnF6]
_chemical_formula_sum '[Ca4 Zn2 F12]'
_cell_volume [262.8580]
_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
[
  Ca  Ca0  4  0.1879  0.0859  0.7280  1.0
  Zn  Zn1  2  0.5000  0.0000  0.5000  1.0
  F  F2  4  0.1492  0.1748  0.4481  1.0
  F  F3  4  0.2271  0.7199  0.3912  1.0
  F  F4  4  0.4540  0.0959  0.2805  1.0
]