data_[In12As5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9246]
_cell_length_b [10.2492]
_cell_length_c [19.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [100.8356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In12As5]
_chemical_formula_sum '[In12 As5]'
_cell_volume [1522.3527]
_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  0.0737  0.1561  0.4998  1
  In  In1  1  0.1025  0.9086  0.5703  1
  In  In2  1  0.1226  0.4277  0.5816  1
  In  In3  1  0.2456  0.3723  0.4032  1
  In  In4  1  0.3450  0.7172  0.5959  1
  In  In5  1  0.5046  0.4575  0.5644  1
  In  In6  1  0.5275  0.0073  0.5986  1
  In  In7  1  0.6579  0.7975  0.4838  1
  In  In8  1  0.7361  0.0916  0.4135  1
  In  In9  1  0.7570  0.2722  0.5881  1
  In  In10  1  0.8755  0.6322  0.5787  1
  In  In11  1  0.9806  0.7902  0.3847  1
  As  As12  1  0.0294  0.5432  0.4509  1
  As  As13  1  0.3129  0.8377  0.4518  1
  As  As14  1  0.4030  0.0793  0.4691  1
  As  As15  1  0.5641  0.5335  0.4238  1
  As  As16  1  0.7621  0.3761  0.4418  1
]