data_[Ca4O4F10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.3254]
_cell_length_b [14.6606]
_cell_length_c [4.5697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2O2F5]
_chemical_formula_sum '[Ca4 O4 F10]'
_cell_volume [289.7784]
_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  0.0000  0.1496  0.0000  1
  O  O1  4  0.0000  0.4595  0.5000  1
  F  F2  4  0.0000  0.1253  0.5000  1
  F  F3  4  0.0000  0.3106  0.0000  1
  F  F4  2  0.0000  0.0000  0.0000  1
]