data_CaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   7.92
_cell_angle_alpha   109.23
_cell_angle_beta   109.23
_cell_angle_gamma   39.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu
_chemical_formula_sum   'Ca3 Au3'
_cell_volume   159.53
_cell_formula_units_Z   3
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  Ca3  1  0.1  0.0  0.32  1.0
  Ca  Ca4  1  0.1  0.0  0.54  1.0
  Ca  Ca5  1  0.27  0.0  0.16  1.0
  Au  Au0  1  0.16  0.0  0.06  1.0
  Au  Au1  1  0.2  0.0  0.7  1.0
  Au  Au2  1  0.05  0.0  0.24  1.0

data_CaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   5.83
_cell_length_c   7.92
_cell_angle_alpha   109.23
_cell_angle_beta   90.0
_cell_angle_gamma   109.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu
_chemical_formula_sum   'Ca3 Au3'
_cell_volume   159.53
_cell_formula_units_Z   3
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  0.73  0.84  1.0
  Ca  Ca1  1  0.0  0.9  0.46  1.0
  Ca  Ca2  1  0.0  0.9  0.68  1.0
  Au  Au3  1  0.0  0.8  0.3  1.0
  Au  Au4  1  0.0  0.84  0.94  1.0
  Au  Au5  1  0.0  0.95  0.76  1.0

Ca Ca Ca Au Au Au
Ca Ca Ca Au Au Au 0 5 o o o 1 4 o o o 2 3 o o o 