data_[Zr10Tl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7866]
_cell_length_b [3.2017]
_cell_length_c [7.7223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr5Tl]
_chemical_formula_sum '[Zr10 Tl2]'
_cell_volume [280.9961]
_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  0.1033  0.5000  0.7101  1.0
  Zr  Zr1  2  0.1684  0.5000  0.3359  1.0
  Zr  Zr2  2  0.2869  0.0000  0.0506  1.0
  Zr  Zr3  2  0.3274  0.0000  0.6739  1.0
  Zr  Zr4  2  0.4369  0.5000  0.3886  1.0
  Tl  Tl5  2  0.0104  0.0000  0.0076  1.0
]