data_[Ho4Sc4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3105]
_cell_length_b [3.7512]
_cell_length_c [11.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HoScBr3]
_chemical_formula_sum '[Ho4 Sc4 Br12]'
_cell_volume [634.4495]
_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
[
  Ho  Ho0  4  0.1332  0.0000  0.2796  1
  Sc  Sc1  4  0.0660  0.5000  0.9616  1
  Br  Br2  4  0.0330  0.0000  0.7533  1
  Br  Br3  4  0.1676  0.5000  0.5072  1
  Br  Br4  4  0.2047  0.0000  0.1153  1
]