data_[Al6As6]
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 [Pmna]
_cell_length_a [5.2814]
_cell_length_b [17.8647]
_cell_length_c [9.3225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [AlAs]
_chemical_formula_sum '[Al6 As6]'
_cell_volume [879.5816]
_cell_formula_units_Z [6]
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  4  0.0000  0.0802  0.7277  1
  Al  Al1  2  0.0000  0.0000  0.0000  1
  As  As2  4  0.0000  0.0704  0.2400  1
  As  As3  2  0.0000  0.0000  0.5000  1
]