data_YTaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   125.95
_cell_angle_beta   125.95
_cell_angle_gamma   79.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTaAu2
_chemical_formula_sum   'Y1 Ta1 Au2'
_cell_volume   80.72
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.0  0.86  1.0
  Au  Au0  1  0.29  0.0  0.93  1.0
  Au  Au1  1  0.0  0.29  0.93  1.0

data_YTaAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   129.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YTaAu2
_chemical_formula_sum   'Y2 Ta2 Au4'
_cell_volume   161.45
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.14  0.0  0.14  1.0
  Au  Au2  4  0.21  0.14  0.36  1.0

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