data_CaCd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   125.99
_cell_angle_beta   123.69
_cell_angle_gamma   81.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2Au
_chemical_formula_sum   'Ca1 Cd2 Au1'
_cell_volume   91.6
_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  Ca1  1  0.0  0.0  0.9  1.0
  Cd  Cd2  1  0.37  0.0  0.04  1.0
  Cd  Cd3  1  0.0  0.0  1.0  1.0
  Au  Au0  1  0.37  0.0  0.87  1.0

data_CaCd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   4.92
_cell_length_c   5.21
_cell_angle_alpha   118.15
_cell_angle_beta   117.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2Au
_chemical_formula_sum   'Ca1 Cd2 Au1'
_cell_volume   91.6
_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  0.1  0.1  0.1  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.33  0.96  0.33  1.0
  Au  Au3  1  0.49  0.13  0.49  1.0

Ca Cd Cd Au
Ca Cd Cd Au 0 2 o o o 1 3 o o - 