data_[Lu12Tl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.1843]
_cell_length_b [7.8495]
_cell_length_c [10.6502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Lu3Tl5]
_chemical_formula_sum '[Lu12 Tl20]'
_cell_volume [851.3897]
_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
[
  Lu  Lu0  8  0.2110  0.0000  0.0000  1.0
  Lu  Lu1  4  0.0000  0.3951  0.7500  1.0
  Tl  Tl2  8  0.0000  0.2960  0.0385  1.0
  Tl  Tl3  8  0.2285  0.2870  0.2500  1.0
  Tl  Tl4  4  0.0000  0.0023  0.7500  1.0
]