data_[Al2As1Ru1]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2182]
_cell_length_b [3.5594]
_cell_length_c [5.4496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al2AsRu]
_chemical_formula_sum '[Al2 As1 Ru1]'
_cell_volume [62.4243]
_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
[
  Al  Al0  1  0.0000  0.0000  0.9705  1
  Al  Al1  1  0.5000  0.5000  0.2548  1
  As  As2  1  0.0000  0.0000  0.4847  1
  Ru  Ru3  1  0.5000  0.5000  0.7901  1
]