data_Ti2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2As
_chemical_formula_sum   'Ti4 As2'
_cell_volume   94.08
_cell_formula_units_Z   2
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  Ti2  1  0.0  0.0  0.65  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ti  Ti4  1  0.26  0.31  0.97  1.0
  Ti  Ti5  1  0.0  0.61  0.32  1.0
  As  As0  1  0.0  0.61  0.97  1.0
  As  As1  1  0.26  0.31  0.32  1.0

data_Ti2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2As
_chemical_formula_sum   'Ti4 As2'
_cell_volume   94.08
_cell_formula_units_Z   2
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
  Ti  Ti1  1  0.0  0.0  0.65  1.0
  Ti  Ti2  1  0.0  0.61  0.32  1.0
  Ti  Ti3  1  0.26  0.31  0.97  1.0
  As  As4  1  0.0  0.61  0.97  1.0
  As  As5  1  0.26  0.31  0.32  1.0

Ti Ti Ti Ti As As