data_CaAu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.89
_cell_angle_alpha   105.8
_cell_angle_beta   105.8
_cell_angle_gamma   49.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu5
_chemical_formula_sum   'Ca1 Au5'
_cell_volume   117.22
_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  Ca5  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.79  0.0  0.63  1.0
  Au  Au1  1  0.12  0.0  0.81  1.0
  Au  Au2  1  0.91  0.0  0.99  1.0
  Au  Au3  1  0.91  0.0  0.73  1.0
  Au  Au4  1  0.79  0.0  0.89  1.0

data_CaAu5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   5.22
_cell_length_c   5.89
_cell_angle_alpha   105.8
_cell_angle_beta   90.0
_cell_angle_gamma   114.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu5
_chemical_formula_sum   'Ca1 Au5'
_cell_volume   117.22
_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  0.0  0.0  1.0
  Au  Au1  1  0.0  0.09  0.01  1.0
  Au  Au2  1  0.0  0.09  0.27  1.0
  Au  Au3  1  0.0  0.21  0.11  1.0
  Au  Au4  1  0.0  0.21  0.37  1.0
  Au  Au5  1  0.0  0.88  0.19  1.0

Ca Au Au Au Au Au