data_[Ho2Tl6Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7966]
_cell_length_b [8.6080]
_cell_length_c [13.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho(TlBr2)3]
_chemical_formula_sum '[Ho2 Tl6 Br12]'
_cell_volume [761.3706]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2979  0.5792  0.2677  1.0
  Tl  Tl2  2  0.5000  0.0000  0.5000  1.0
  Br  Br3  4  0.0955  0.5610  0.7298  1.0
  Br  Br4  4  0.2365  0.2275  0.5782  1.0
  Br  Br5  4  0.3431  0.6675  0.5454  1.0
]