data_[Ca2Cu2F10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5137]
_cell_length_b [5.5376]
_cell_length_c [7.7767]
_cell_angle_alpha [110.5392]
_cell_angle_beta [96.3469]
_cell_angle_gamma [109.4885]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCuF5]
_chemical_formula_sum '[Ca2 Cu2 F10]'
_cell_volume [202.5234]
_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  0.0462  0.2939  0.7462  1.0
  Cu  Cu1  1  0.5000  0.0000  0.0000  1.0
  Cu  Cu2  1  0.5000  0.5000  0.5000  1.0
  F  F3  2  0.2027  0.7314  0.0274  1.0
  F  F4  2  0.2249  0.1578  0.4795  1.0
  F  F5  2  0.2372  0.5697  0.3740  1.0
  F  F6  2  0.2812  0.1212  0.8931  1.0
  F  F7  2  0.4228  0.6719  0.7389  1.0
]