data_[Zr6Tl1Ag1]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [5.6207]
_cell_length_b [5.6207]
_cell_length_c [5.6207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Zr6TlAg]
_chemical_formula_sum '[Zr6 Tl1 Ag1]'
_cell_volume [177.5694]
_cell_formula_units_Z [1]
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  6  0.0000  0.2470  0.5000  1.0
  Tl  Tl1  1  0.5000  0.5000  0.5000  1.0
  Ag  Ag2  1  0.0000  0.0000  0.0000  1.0
]