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 [Pma2]
_cell_length_a [6.2566]
_cell_length_b [18.4017]
_cell_length_c [7.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [AlAs]
_chemical_formula_sum '[Al4 As4]'
_cell_volume [812.2575]
_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  0.0000  0.0000  0.0413  1
  Al  Al1  2  0.2500  0.9076  0.2607  1
  As  As2  2  0.0000  0.0000  0.4043  1
  As  As3  2  0.2500  0.9148  0.8978  1
]