data_CaAu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   124.45
_cell_angle_beta   113.28
_cell_angle_gamma   92.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu2Cl
_chemical_formula_sum   'Ca1 Au2 Cl1'
_cell_volume   93.15
_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  0.37  0.0  0.42  1.0
  Au  Au0  1  0.0  0.79  0.34  1.0
  Au  Au1  1  0.0  0.0  0.44  1.0
  Cl  Cl3  1  0.0  0.0  0.89  1.0

data_CaAu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   66.72
_cell_angle_beta   62.22
_cell_angle_gamma   62.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu2Cl
_chemical_formula_sum   'Ca1 Au2 Cl1'
_cell_volume   93.15
_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  0.05  0.37  0.58  1.0
  Au  Au1  1  0.34  0.0  0.45  1.0
  Au  Au2  1  0.44  0.0  0.56  1.0
  Cl  Cl3  1  0.89  0.0  0.11  1.0

Ca Au Au Cl