data_[Tl3Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.3813]
_cell_length_b [3.4759]
_cell_length_c [8.7614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl3Ni]
_chemical_formula_sum '[Tl3 Ni1]'
_cell_volume [102.9730]
_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
[
  Tl  Tl0  1  0.0000  0.5000  0.2456  1
  Tl  Tl1  1  0.5000  0.0000  0.5409  1
  Tl  Tl2  1  0.5000  0.5000  0.8707  1
  Ni  Ni3  1  0.0000  0.0000  0.0095  1
]