data_CaAuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   150.35
_cell_angle_beta   150.35
_cell_angle_gamma   42.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAuCl
_chemical_formula_sum   'Ca1 Au1 Cl1'
_cell_volume   77.49
_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  0.13  1.0
  Au  Au0  1  0.0  0.0  0.33  1.0
  Cl  Cl2  1  0.0  0.0  0.99  1.0

data_CaAuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   111.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAuCl
_chemical_formula_sum   'Ca2 Au2 Cl2'
_cell_volume   154.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.87  1.0
  Au  Au1  2  0.0  0.0  0.67  1.0
  Cl  Cl2  2  0.0  0.0  0.01  1.0

Ca Au Cl
Ca Au Cl 0 2 o o - 0 1 o o o 