data_[Ba1Sr2Cu1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  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 [4.2827]
_cell_length_b [5.8745]
_cell_length_c [8.2533]
_cell_angle_alpha [83.2549]
_cell_angle_beta [87.7700]
_cell_angle_gamma [84.5272]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaSr2CuF8]
_chemical_formula_sum '[Ba1 Sr2 Cu1 F8]'
_cell_volume [205.1854]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1.0
  Sr  Sr1  2  0.4825  0.4727  0.7608  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0395  0.3402  0.2649  1.0
  F  F4  2  0.0620  0.1673  0.7920  1.0
  F  F5  2  0.3602  0.7718  0.9759  1.0
  F  F6  2  0.4883  0.2644  0.5173  1.0
]