data_TaTi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32
_cell_length_b   9.32
_cell_length_c   9.32
_cell_angle_alpha   18.5
_cell_angle_beta   18.5
_cell_angle_gamma   18.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Au
_chemical_formula_sum   'Ta1 Ti2 Au1'
_cell_volume   71.1
_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
  Ta  Ta1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.6  1.0
  Ti  Ti3  1  0.0  0.0  0.87  1.0
  Au  Au0  1  0.0  0.0  0.73  1.0

data_TaTi2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   2.99
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   100.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTi2Au
_chemical_formula_sum   'Ta2 Ti4 Au2'
_cell_volume   142.2
_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+1/2, y+1/2, z'
  4  '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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.13  1.0
  Ti  Ti2  2  0.0  0.0  0.4  1.0
  Au  Au3  2  0.0  0.0  0.27  1.0

Ta Ti Ti Au
Ta Ti Ti Au 0 2 o o - 1 3 o o o 2 3 o o o 