data_[Ca1Fe1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1949]
_cell_length_b [5.3470]
_cell_length_c [5.6419]
_cell_angle_alpha [63.7056]
_cell_angle_beta [63.3065]
_cell_angle_gamma [61.3909]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaFeF6]
_chemical_formula_sum '[Ca1 Fe1 F6]'
_cell_volume [117.6160]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.0918  0.3569  0.7687  1.0
  F  F3  2  0.2145  0.9232  0.2189  1.0
  F  F4  2  0.3573  0.7846  0.7743  1.0
]