data_CaGaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   4.79
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaAu2
_chemical_formula_sum   'Ca1 Ga1 Au2'
_cell_volume   91.11
_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  0.77  1.0
  Ga  Ga3  1  0.83  0.39  0.14  1.0
  Au  Au0  1  0.83  0.0  0.17  1.0
  Au  Au1  1  0.83  0.39  0.69  1.0

data_CaGaAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.79
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaAu2
_chemical_formula_sum   'Ca1 Ga1 Au2'
_cell_volume   91.11
_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  Ca0  1  0.0  0.0  0.77  1.0
  Ga  Ga1  1  0.83  0.39  0.14  1.0
  Au  Au2  1  0.83  0.0  0.17  1.0
  Au  Au3  1  0.83  0.39  0.69  1.0

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