data_[In2Cu1Se1S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5058]
_cell_length_b [5.5211]
_cell_length_c [6.7919]
_cell_angle_alpha [113.1501]
_cell_angle_beta [112.4510]
_cell_angle_gamma [90.4914]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In2CuSeS3]
_chemical_formula_sum '[In2 Cu1 Se1 S3]'
_cell_volume [172.3616]
_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  0.5044  0.4998  0.0033  1
  In  In1  1  0.7440  0.2424  0.4954  1
  Cu  Cu2  1  0.9969  0.0120  0.0079  1
  Se  Se3  1  0.1303  0.6648  0.7334  1
  S  S4  1  0.3422  0.3713  0.2535  1
  S  S5  1  0.6256  0.0913  0.7547  1
  S  S6  1  0.9065  0.8684  0.2519  1
]