data_CaAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   130.51
_cell_angle_beta   130.51
_cell_angle_gamma   72.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu3
_chemical_formula_sum   'Ca1 Au3'
_cell_volume   81.72
_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  Ca3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.2  0.0  0.12  1.0
  Au  Au1  1  0.0  0.0  0.23  1.0
  Au  Au2  1  0.0  0.2  0.12  1.0

data_CaAu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   126.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAu3
_chemical_formula_sum   'Ca2 Au6'
_cell_volume   163.44
_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  0.0  1.0
  Au  Au1  4  0.4  0.6  0.92  1.0
  Au  Au2  2  0.0  0.0  0.23  1.0

Ca Au Au Au
Ca Au Au Au 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 