data_[In2Si4As2H48C16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3665]
_cell_length_b [9.6076]
_cell_length_c [9.8920]
_cell_angle_alpha [78.0019]
_cell_angle_beta [81.5761]
_cell_angle_gamma [65.6508]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InSi2As(H3C)8]
_chemical_formula_sum '[In2 Si4 As2 H48 C16]'
_cell_volume [791.4362]
_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  2  0.4541  0.3425  0.4270  1
  Si  Si1  2  0.2484  0.8204  0.2527  1
  Si  Si2  2  0.3103  0.3792  0.8450  1
  As  As3  2  0.4858  0.6165  0.3256  1
  H  H4  2  0.0197  0.0885  0.6313  1
  H  H5  2  0.0406  0.5735  0.8857  1
  H  H6  2  0.0729  0.8831  0.0651  1
  H  H7  2  0.0790  0.7080  0.4152  1
  H  H8  2  0.0990  0.5915  0.7058  1
  H  H9  2  0.1236  0.8342  0.4939  1
  H  H10  2  0.1284  0.4764  0.4706  1
  H  H11  2  0.1538  0.2173  0.9094  1
  H  H12  2  0.1582  0.1064  0.1948  1
  H  H13  2  0.1711  0.6672  0.8180  1
  H  H14  2  0.1758  0.6791  0.1074  1
  H  H15  2  0.1804  0.3870  0.3195  1
  H  H16  2  0.1923  0.2718  0.4871  1
  H  H17  2  0.2110  0.2323  0.7290  1
  H  H18  2  0.2419  0.8601  0.6448  1
  H  H19  2  0.2717  0.7932  0.0015  1
  H  H20  2  0.2771  0.3495  0.1014  1
  H  H21  2  0.3060  0.0296  0.3156  1
  H  H22  2  0.3486  0.1043  0.8503  1
  H  H23  2  0.3592  0.0158  0.1372  1
  H  H24  2  0.3650  0.9645  0.5862  1
  H  H25  2  0.3764  0.8563  0.7570  1
  H  H26  2  0.4104  0.4409  0.0376  1
  H  H27  2  0.4732  0.2375  0.0477  1
  C  C28  2  0.0941  0.8180  0.3965  1
  C  C29  2  0.1398  0.5711  0.8096  1
  C  C30  2  0.1879  0.7906  0.0911  1
  C  C31  2  0.2092  0.3741  0.4263  1
  C  C32  2  0.2508  0.2182  0.8320  1
  C  C33  2  0.2708  0.0104  0.2222  1
  C  C34  2  0.3588  0.8582  0.6493  1
  C  C35  2  0.3745  0.3497  0.0240  1
]