data_[Ti2In2Ni2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  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 [8.4474]
_cell_length_b [3.6538]
_cell_length_c [9.2927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiInNiSe3]
_chemical_formula_sum '[Ti2 In2 Ni2 Se6]'
_cell_volume [264.6005]
_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  0.2964  0.7500  0.8263  1.0
  In  In1  2  0.2417  0.2500  0.2443  1.0
  Ni  Ni2  2  0.0866  0.2500  0.6008  1.0
  Se  Se3  2  0.1015  0.2500  0.8611  1.0
  Se  Se4  2  0.2234  0.7500  0.5369  1.0
  Se  Se5  2  0.4647  0.7500  0.1366  1.0
]