data_[Ta4Ni2Se12]
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 [P2_1/c]
_cell_length_a [5.8616]
_cell_length_b [6.2318]
_cell_length_c [12.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ta2NiSe6]
_chemical_formula_sum '[Ta4 Ni2 Se12]'
_cell_volume [405.6594]
_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
[
  Ta  Ta0  4  0.1695  0.6283  0.2498  1
  Ni  Ni1  2  0.5000  0.0000  0.5000  1
  Se  Se2  4  0.0886  0.6627  0.9139  1
  Se  Se3  4  0.2162  0.1621  0.9044  1
  Se  Se4  4  0.4889  0.5662  0.8030  1
]