data_AlB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   146.85
_cell_angle_beta   146.85
_cell_angle_gamma   47.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2As
_chemical_formula_sum   'Al1 B2 As1'
_cell_volume   49.78
_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  0.0  0.04  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.57  0.0  0.52  1.0
  As  As1  1  0.0  0.57  0.52  1.0

data_AlB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   5.51
_cell_angle_alpha   106.57
_cell_angle_beta   106.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2As
_chemical_formula_sum   'Al1 B2 As1'
_cell_volume   49.78
_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  0.96  0.0  0.96  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.48  0.0  0.05  1.0
  As  As3  1  0.05  0.57  0.05  1.0

Al B B As