data_[In3Se3Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3038]
_cell_length_b [7.1874]
_cell_length_c [19.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [114.5027]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In3Se3Cl]
_chemical_formula_sum '[In3 Se3 Cl1]'
_cell_volume [798.4542]
_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  0.2612  0.2987  0.6134  1
  In  In1  1  0.2809  0.2679  0.3879  1
  In  In2  1  0.8815  0.6652  0.4991  1
  Se  Se3  1  0.2175  0.0057  0.5061  1
  Se  Se4  1  0.8093  0.3186  0.5627  1
  Se  Se5  1  0.8197  0.3221  0.4349  1
  Cl  Cl6  1  0.4654  0.6169  0.4957  1
]