data_[Zr5Tl1Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2418]
_cell_length_b [3.2418]
_cell_length_c [17.8811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr5TlRu4]
_chemical_formula_sum '[Zr5 Tl1 Ru4]'
_cell_volume [187.9189]
_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  2  0.5000  0.5000  0.1284  1
  Zr  Zr1  2  0.5000  0.5000  0.3141  1
  Zr  Zr2  1  0.5000  0.5000  0.5000  1
  Tl  Tl3  1  0.0000  0.0000  0.0000  1
  Ru  Ru4  2  0.0000  0.0000  0.2227  1
  Ru  Ru5  2  0.0000  0.0000  0.4079  1
]