data_[Ni2Te2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.0200]
_cell_length_b [3.7263]
_cell_length_c [18.4416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiTeSe4]
_chemical_formula_sum '[Ni2 Te2 Se8]'
_cell_volume [894.7260]
_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
[
  Ni  Ni0  2  0.1155  0.7500  0.5014  1
  Te  Te1  2  0.3662  0.2500  0.5041  1
  Se  Se2  2  0.0391  0.2500  0.5656  1
  Se  Se3  2  0.1838  0.2500  0.4291  1
  Se  Se4  2  0.2575  0.7500  0.5871  1
  Se  Se5  2  0.4449  0.7500  0.4067  1
]