data_Ti4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.29
_cell_length_b   10.29
_cell_length_c   10.29
_cell_angle_alpha   160.86
_cell_angle_beta   160.86
_cell_angle_gamma   27.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4As3
_chemical_formula_sum   'Ti4 As3'
_cell_volume   116.96
_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  0.01  1.0
  Ti  Ti4  1  0.0  0.0  0.98  1.0
  Ti  Ti5  1  0.0  0.0  0.32  1.0
  Ti  Ti6  1  0.0  0.0  0.67  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.0  0.92  1.0
  As  As2  1  0.0  0.0  0.07  1.0

data_Ti4As3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   103.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Ti4As3
_chemical_formula_sum   'Ti8 As6'
_cell_volume   233.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.01  0.0  0.01  1.0
  Ti  Ti1  4  0.18  0.5  0.68  1.0
  As  As2  4  0.08  0.0  0.08  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Ti Ti Ti Ti As As As
Ti Ti Ti Ti As As As 0 4 o o o 0 2 o o o 0 3 o o - 0 6 o o o 1 4 o o + 1 2 o o + 1 3 o o o 1 5 o o o 2 2 + o + 2 2 o + + 2 6 o o o 2 4 o o o 2 3 o o o 3 3 + o + 3 3 o + + 3 4 o o + 3 5 o o o 4 6 o o o 