data_CaLaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   146.13
_cell_angle_beta   135.13
_cell_angle_gamma   57.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaAu2
_chemical_formula_sum   'Ca1 La1 Au2'
_cell_volume   104.25
_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  0.51  1.0
  La  La3  1  0.0  0.46  0.12  1.0
  Au  Au0  1  0.0  0.0  0.17  1.0
  Au  Au1  1  0.88  0.0  0.5  1.0

data_CaLaAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.92
_cell_length_c   6.44
_cell_angle_alpha   112.43
_cell_angle_beta   106.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaAu2
_chemical_formula_sum   'Ca1 La1 Au2'
_cell_volume   104.25
_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  0.49  0.49  0.49  1.0
  La  La1  1  0.88  0.33  0.33  1.0
  Au  Au2  1  0.38  0.5  0.38  1.0
  Au  Au3  1  0.83  0.83  0.83  1.0

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