data_[Sr1Ca2Cu1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [4.0689]
_cell_length_b [5.5691]
_cell_length_c [7.8399]
_cell_angle_alpha [84.9523]
_cell_angle_beta [88.6151]
_cell_angle_gamma [86.4646]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrCa2CuF8]
_chemical_formula_sum '[Sr1 Ca2 Cu1 F8]'
_cell_volume [176.5968]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.5000  1.0
  Ca  Ca1  2  0.4702  0.4837  0.7560  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0442  0.3378  0.2714  1.0
  F  F4  2  0.0861  0.1650  0.7841  1.0
  F  F5  2  0.3715  0.7539  0.9854  1.0
  F  F6  2  0.4912  0.7406  0.4814  1.0
]