data_[In12Cu3Sn3S24]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.7173]
_cell_length_b [7.7173]
_cell_length_c [18.6463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [In4CuSnS8]
_chemical_formula_sum '[In12 Cu3 Sn3 S24]'
_cell_volume [961.7269]
_cell_formula_units_Z [3]
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  9  0.1744  0.3488  0.8314  1.0
  In  In1  3  0.0000  0.0000  0.6228  1.0
  Cu  Cu2  3  0.0000  0.0000  0.3774  1.0
  Sn  Sn3  3  0.0000  0.0000  0.0060  1.0
  S  S4  9  0.0007  0.5004  0.7517  1.0
  S  S5  9  0.1776  0.3552  0.5795  1.0
  S  S6  3  0.0000  0.0000  0.2472  1.0
  S  S7  3  0.0000  0.0000  0.7590  1.0
]