data_CaAuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   146.31
_cell_angle_beta   145.8
_cell_angle_gamma   48.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAuCl2
_chemical_formula_sum   'Ca1 Au1 Cl2'
_cell_volume   100.34
_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  0.62  1.0
  Au  Au0  1  0.99  0.0  0.19  1.0
  Cl  Cl2  1  0.0  0.02  0.34  1.0
  Cl  Cl3  1  0.0  0.0  0.36  1.0

data_CaAuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.04
_cell_length_c   6.86
_cell_angle_alpha   107.1
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAuCl2
_chemical_formula_sum   'Ca1 Au1 Cl2'
_cell_volume   100.34
_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  0.62  0.62  1.0
  Au  Au1  1  0.0  0.19  0.2  1.0
  Cl  Cl2  1  0.0  0.36  0.36  1.0
  Cl  Cl3  1  0.98  0.32  0.32  1.0

Ca Au Cl Cl
Ca Au Cl Cl 0 2 o o o 0 3 o o o 1 2 + o o 2 3 o o o 