data_[Zr3Tl3Ni6]
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 [R3m]
_cell_length_a [4.2328]
_cell_length_b [4.2328]
_cell_length_c [13.7642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrTlNi2]
_chemical_formula_sum '[Zr3 Tl3 Ni6]'
_cell_volume [213.5652]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7265  1
  Tl  Tl1  3  0.0000  0.0000  0.5194  1
  Ni  Ni2  3  0.0000  0.0000  0.3113  1
  Ni  Ni3  3  0.0000  0.0000  0.9429  1
]