data_CaTaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaAu2
_chemical_formula_sum   'Ca1 Ta1 Au2'
_cell_volume   79.78
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.57  0.57  0.0  1.0
  Au  Au0  1  0.57  0.0  0.51  1.0
  Au  Au1  1  0.0  0.57  0.51  1.0

data_CaTaAu2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.01
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   CaTaAu2
_chemical_formula_sum   'Ca2 Ta2 Au4'
_cell_volume   159.55
_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, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.57  1.0
  Au  Au2  4  0.5  0.21  0.79  1.0

Ca Ta Au Au
Ca Ta Au Au 0 1 - - o 0 2 - o - 0 2 - o o 0 3 o - - 0 3 o - o 0 0 o o + 1 3 + o - 1 3 + o o 1 2 o + - 1 2 o + o 1 1 o o + 2 3 + - o 2 2 o o + 3 3 o o + 