data_[Ca4H4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4902]
_cell_length_b [6.0269]
_cell_length_c [8.4451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaHF3]
_chemical_formula_sum '[Ca4 H4 F12]'
_cell_volume [255.3197]
_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
[
  Ca  Ca0  4  0.3347  0.1502  0.7969  1.0
  H  H1  4  0.2047  0.5545  0.9360  1.0
  F  F2  4  0.0998  0.0070  0.2951  1.0
  F  F3  4  0.2975  0.6134  0.0761  1.0
  F  F4  4  0.3852  0.1432  0.0804  1.0
]