data_[Ti2Ni2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.0089]
_cell_length_b [18.3186]
_cell_length_c [6.6166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TiNiSe3]
_chemical_formula_sum '[Ti2 Ni2 Se6]'
_cell_volume [728.3151]
_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
[
  Ti  Ti0  2  0.2500  0.0000  0.3076  1
  Ni  Ni1  2  0.2500  0.0000  0.6914  1
  Se  Se2  4  0.0000  0.0906  0.5000  1
  Se  Se3  2  0.0000  0.0000  0.0000  1
]