data_[Ca2Cr4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0387]
_cell_length_b [6.5486]
_cell_length_c [7.5573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaCr2F10]
_chemical_formula_sum '[Ca2 Cr4 F20]'
_cell_volume [404.1744]
_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  2  0.0000  0.4598  0.0000  1.0
  Cr  Cr1  4  0.0038  0.9996  0.2544  1.0
  F  F2  4  0.0090  0.7257  0.2012  1.0
  F  F3  4  0.0203  0.2753  0.7296  1.0
  F  F4  4  0.2193  0.0166  0.3662  1.0
  F  F5  4  0.2248  0.9776  0.8677  1.0
  F  F6  2  0.0000  0.0767  0.0000  1.0
  F  F7  2  0.0000  0.9321  0.5000  1.0
]