data_[As6C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.1828]
_cell_length_b [3.1828]
_cell_length_c [17.8655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [As3C4]
_chemical_formula_sum '[As6 C8]'
_cell_volume [180.9825]
_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
[
  As  As0  4  0.0000  0.0000  0.3115  1
  As  As1  2  0.0000  0.0000  0.0000  1
  C  C2  4  0.0000  0.0000  0.1975  1
  C  C3  4  0.0000  0.0000  0.4625  1
]