data_[Ba4Ho4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5911]
_cell_length_b [14.2032]
_cell_length_c [6.6886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaHoBr4]
_chemical_formula_sum '[Ba4 Ho4 Br16]'
_cell_volume [782.7023]
_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  0.3631  0.7500  1.0
  Ho  Ho1  4  0.0000  0.0018  0.7500  1.0
  Br  Br2  8  0.1104  0.8331  0.5807  1.0
  Br  Br3  8  0.2147  0.4382  0.2928  1.0
]