data_TiAl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2As
_chemical_formula_sum   'Ti1 Al2 As1'
_cell_volume   68.43
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.88  0.0  0.98  1.0
  Al  Al1  1  0.88  0.0  0.44  1.0
  As  As2  1  0.0  0.0  0.21  1.0

data_TiAl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2As
_chemical_formula_sum   'Ti1 Al2 As1'
_cell_volume   68.43
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.88  0.0  0.44  1.0
  Al  Al2  1  0.88  0.0  0.98  1.0
  As  As3  1  0.0  0.0  0.21  1.0

Ti Al Al As
Ti Al Al As 0 1 - o - 0 3 o o o 1 3 + o + 2 3 + o o 