data_[Zr4Tl5Ru2]
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 [P2/m]
_cell_length_a [7.8809]
_cell_length_b [3.3091]
_cell_length_c [9.5442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zr4Tl5Ru2]
_chemical_formula_sum '[Zr4 Tl5 Ru2]'
_cell_volume [248.5160]
_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  0.1972  0.5000  0.8450  1.0
  Zr  Zr1  2  0.1983  0.5000  0.4319  1.0
  Tl  Tl2  2  0.1447  0.0000  0.1333  1.0
  Tl  Tl3  2  0.4669  0.0000  0.6633  1.0
  Tl  Tl4  1  0.5000  0.0000  0.0000  1.0
  Ru  Ru5  2  0.0880  0.0000  0.6386  1.0
]