data_TiAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   4.11
_cell_angle_alpha   98.33
_cell_angle_beta   98.33
_cell_angle_gamma   38.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Au
_chemical_formula_sum   'Ti1 As2 Au1'
_cell_volume   72.56
_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  0.32  0.0  0.43  1.0
  As  As0  1  0.5  0.0  0.69  1.0
  As  As1  1  0.23  0.0  0.34  1.0
  Au  Au2  1  0.66  0.0  0.7  1.0

data_TiAs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.11
_cell_length_c   5.36
_cell_angle_alpha   98.33
_cell_angle_beta   109.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Au
_chemical_formula_sum   'Ti1 As2 Au1'
_cell_volume   72.56
_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  0.43  0.32  1.0
  As  As1  1  0.0  0.34  0.23  1.0
  As  As2  1  0.0  0.69  0.5  1.0
  Au  Au3  1  0.0  0.7  0.66  1.0

Ti As As Au