data_[Zr4Tl5Ni2]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6349]
_cell_length_b [3.3783]
_cell_length_c [9.2091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zr4Tl5Ni2]
_chemical_formula_sum '[Zr4 Tl5 Ni2]'
_cell_volume [236.7827]
_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  0.1944  0.5000  0.8390  1.0
  Zr  Zr1  2  0.1995  0.5000  0.4335  1.0
  Tl  Tl2  2  0.1452  0.0000  0.1381  1.0
  Tl  Tl3  2  0.4620  0.0000  0.6637  1.0
  Tl  Tl4  1  0.5000  0.0000  0.0000  1.0
  Ni  Ni5  2  0.0752  0.0000  0.6257  1.0
]