data_[Ca12Si4F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5738]
_cell_length_b [7.9816]
_cell_length_c [11.4691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Si2F]
_chemical_formula_sum '[Ca12 Si4 F2]'
_cell_volume [495.9211]
_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  0.1115  0.1743  0.4398  1.0
  Ca  Ca1  4  0.2684  0.6665  0.4398  1.0
  Ca  Ca2  4  0.3691  0.0324  0.2535  1.0
  Si  Si3  4  0.2023  0.1182  0.7463  1.0
  F  F4  2  0.5000  0.0000  0.5000  1.0
]