data_[Al4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [18.1833]
_cell_length_b [3.1133]
_cell_length_c [18.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlAs]
_chemical_formula_sum '[Al4 As4]'
_cell_volume [891.4688]
_cell_formula_units_Z [4]
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
[
  Al  Al0  2  0.0027  0.7500  0.3717  1
  Al  Al1  2  0.0745  0.2500  0.5304  1
  As  As2  2  0.1251  0.2500  0.4250  1
  As  As3  2  0.1499  0.2500  0.6875  1
]