data_[Zr12Nb2Tl10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6339]
_cell_length_b [14.2043]
_cell_length_c [8.2086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr6NbTl5]
_chemical_formula_sum '[Zr12 Nb2 Tl10]'
_cell_volume [540.3069]
_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  8  0.0000  0.1657  0.2393  1
  Zr  Zr1  4  0.0000  0.5000  0.2417  1
  Nb  Nb2  2  0.0000  0.0000  0.0000  1
  Tl  Tl3  4  0.0000  0.3315  0.5000  1
  Tl  Tl4  4  0.0000  0.3413  0.0000  1
  Tl  Tl5  2  0.0000  0.0000  0.5000  1
]