data_[Zr2Sc10Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1051]
_cell_length_b [7.1701]
_cell_length_c [15.2679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZrSc5Tl6]
_chemical_formula_sum '[Zr2 Sc10 Tl12]'
_cell_volume [558.8687]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.0000  0.3306  1
  Sc  Sc2  4  0.0000  0.5000  0.3398  1
  Sc  Sc3  2  0.0000  0.5000  0.0000  1
  Tl  Tl4  8  0.0000  0.2537  0.1682  1
  Tl  Tl5  4  0.0000  0.2429  0.5000  1
]