data_[Ba1Ho2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ho  1.2300  1.7500  1.0410
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4234]
_cell_length_b [5.4234]
_cell_length_c [6.3712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaHo2F8]
_chemical_formula_sum '[Ba1 Ho2 F8]'
_cell_volume [187.3966]
_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  0.5000  0.5000  0.5000  1.0
  Ho  Ho1  2  0.0000  0.5000  0.0000  1.0
  F  F2  8  0.2529  0.2529  0.1992  1.0
]