data_[Tl4Ni6As6]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.2941]
_cell_length_b [12.4234]
_cell_length_c [18.4525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl2(NiAs)3]
_chemical_formula_sum '[Tl4 Ni6 As6]'
_cell_volume [984.3862]
_cell_formula_units_Z [2]
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  4  0.1149  0.3539  0.3926  1
  Ni  Ni1  4  0.4956  0.3185  0.5230  1
  Ni  Ni2  2  0.2001  0.5000  0.5268  1
  As  As3  4  0.4953  0.1513  0.5797  1
  As  As4  2  0.1870  0.0000  0.4827  1
]