data_[In2Ni1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P1]
_cell_length_a [4.1216]
_cell_length_b [7.9520]
_cell_length_c [18.4614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.4134]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In2NiSe3]
_chemical_formula_sum '[In2 Ni1 Se3]'
_cell_volume [590.9197]
_cell_formula_units_Z [1]
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
[
  In  In0  1  0.3921  0.6478  0.5149  1
  In  In1  1  0.7365  0.2867  0.4633  1
  Ni  Ni2  1  0.6531  0.9737  0.5049  1
  Se  Se3  1  0.1613  0.9884  0.5399  1
  Se  Se4  1  0.3026  0.4412  0.3948  1
  Se  Se5  1  0.8298  0.4935  0.5823  1
]