data_[Ta2Ni4Se6]
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/m]
_cell_length_a [7.1655]
_cell_length_b [3.5468]
_cell_length_c [10.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaNi2Se3]
_chemical_formula_sum '[Ta2 Ni4 Se6]'
_cell_volume [250.6817]
_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  2  0.4804  0.7500  0.7039  1.0
  Ni  Ni1  2  0.3827  0.7500  0.4410  1.0
  Ni  Ni2  2  0.4991  0.7500  0.0895  1.0
  Se  Se3  2  0.2386  0.2500  0.5298  1.0
  Se  Se4  2  0.2459  0.7500  0.1957  1.0
  Se  Se5  2  0.2727  0.7500  0.8565  1.0
]