data_[Zr4Tl4Ag4]
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 [Amm2]
_cell_length_a [4.4683]
_cell_length_b [4.2058]
_cell_length_c [13.8771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrTlAg]
_chemical_formula_sum '[Zr4 Tl4 Ag4]'
_cell_volume [260.7863]
_cell_formula_units_Z [4]
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  0.3824  1.0
  Zr  Zr1  2  0.0000  0.0000  0.7113  1.0
  Tl  Tl2  2  0.0000  0.0000  0.0526  1.0
  Tl  Tl3  2  0.5000  0.0000  0.8682  1.0
  Ag  Ag4  2  0.5000  0.0000  0.2115  1.0
  Ag  Ag5  2  0.5000  0.0000  0.5491  1.0
]