data_[Ho3Tl1B1]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0082]
_cell_length_b [5.0082]
_cell_length_c [5.0082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ho3TlB]
_chemical_formula_sum '[Ho3 Tl1 B1]'
_cell_volume [125.6123]
_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
[
  Ho  Ho0  3  0.0000  0.5000  0.5000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  B  B2  1  0.5000  0.5000  0.5000  1.0
]