data_[Ta8Ni4Se28]
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 [C2/m]
_cell_length_a [15.3325]
_cell_length_b [3.4997]
_cell_length_c [18.7846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2NiSe7]
_chemical_formula_sum '[Ta8 Ni4 Se28]'
_cell_volume [959.5021]
_cell_formula_units_Z [4]
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  0.1617  0.0000  0.3991  1.0
  Ta  Ta1  4  0.2355  0.0000  0.0912  1.0
  Ni  Ni2  4  0.2013  0.5000  0.2111  1.0
  Se  Se3  4  0.0408  0.5000  0.4170  1.0
  Se  Se4  4  0.0843  0.5000  0.2948  1.0
  Se  Se5  4  0.1022  0.0000  0.1421  1.0
  Se  Se6  4  0.1453  0.5000  0.9906  1.0
  Se  Se7  4  0.1567  0.0000  0.8264  1.0
  Se  Se8  4  0.2022  0.0000  0.5538  1.0
  Se  Se9  4  0.2361  0.5000  0.6988  1.0
]