data_Al2BAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   49.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BAs
_chemical_formula_sum   'Al2 B1 As1'
_cell_volume   63.4
_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  0.66  0.0  0.21  1.0
  Al  Al1  1  0.0  0.0  0.75  1.0
  B  B3  1  0.0  0.0  0.68  1.0
  As  As2  1  0.66  0.0  0.17  1.0

data_Al2BAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.19
_cell_length_c   5.0
_cell_angle_alpha   114.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BAs
_chemical_formula_sum   'Al2 B1 As1'
_cell_volume   63.4
_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  0.0  0.75  0.75  1.0
  Al  Al1  1  0.34  0.21  0.21  1.0
  B  B2  1  0.0  0.68  0.68  1.0
  As  As3  1  0.34  0.17  0.17  1.0

Al Al B As
Al Al B As 0 3 o o o 1 2 o o o 