data_[Zr6Tl10]
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 [Cmmm]
_cell_length_a [9.2536]
_cell_length_b [9.2966]
_cell_length_c [4.4452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr3Tl5]
_chemical_formula_sum '[Zr6 Tl10]'
_cell_volume [382.4064]
_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  4  0.0000  0.2380  0.5000  1.0
  Zr  Zr1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  4  0.2315  0.5000  0.5000  1.0
  Tl  Tl3  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl4  2  0.0000  0.0000  0.0000  1.0
]