data_TiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   142.58
_cell_angle_beta   74.23
_cell_angle_gamma   118.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs3
_chemical_formula_sum   'Ti1 As3'
_cell_volume   73.37
_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  0.29  1.0
  As  As0  1  0.0  0.52  0.14  1.0
  As  As1  1  0.0  0.76  0.14  1.0
  As  As2  1  0.0  0.14  0.96  1.0

data_TiAs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   61.47
_cell_angle_beta   71.29
_cell_angle_gamma   71.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs3
_chemical_formula_sum   'Ti1 As3'
_cell_volume   73.37
_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  0.71  0.0  0.29  1.0
  As  As1  1  0.04  -0.0  0.82  1.0
  As  As2  1  0.86  0.0  0.62  1.0
  As  As3  1  0.86  0.0  0.38  1.0

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