data_[Ba4In4Cu4F28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6769]
_cell_length_b [9.7013]
_cell_length_c [7.9430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaInCuF7]
_chemical_formula_sum '[Ba4 In4 Cu4 F28]'
_cell_volume [611.2826]
_cell_formula_units_Z [4]
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  4  0.0000  0.3854  0.2500  1.0
  In  In1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.2500  0.2500  0.0000  1.0
  F  F3  8  0.1139  0.3869  0.0056  1.0
  F  F4  8  0.1457  0.1533  0.5015  1.0
  F  F5  8  0.2175  0.1270  0.1724  1.0
  F  F6  4  0.0000  0.0927  0.7500  1.0
]