data_[In6Ni2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.5842]
_cell_length_b [6.4880]
_cell_length_c [6.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [In3NiS3]
_chemical_formula_sum '[In6 Ni2 S6]'
_cell_volume [892.4888]
_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
[
  In  In0  4  0.3644  0.2689  0.5007  1
  In  In1  2  0.5000  0.0842  0.1676  1
  Ni  Ni2  2  0.5000  0.3144  0.7337  1
  S  S3  4  0.4120  0.1489  0.8983  1
  S  S4  2  0.5000  0.3836  0.4080  1
]