data_[Ta1Ni1Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0612]
_cell_length_b [6.1559]
_cell_length_c [6.1668]
_cell_angle_alpha [69.6778]
_cell_angle_beta [61.9384]
_cell_angle_gamma [62.5974]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaNiSe6]
_chemical_formula_sum '[Ta1 Ni1 Se6]'
_cell_volume [177.7352]
_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
[
  Ta  Ta0  1  0.5000  0.5000  0.5000  1
  Ni  Ni1  1  0.0000  0.0000  0.0000  1
  Se  Se2  2  0.0829  0.8204  0.3991  1
  Se  Se3  2  0.1863  0.3139  0.9194  1
  Se  Se4  2  0.4562  0.7659  0.7515  1
]