data_CaGe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   132.21
_cell_angle_beta   132.21
_cell_angle_gamma   69.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2Au
_chemical_formula_sum   'Ca1 Ge2 Au1'
_cell_volume   83.01
_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  0.0  1.0
  Ge  Ge2  1  0.17  0.0  0.2  1.0
  Ge  Ge3  1  0.0  0.0  0.4  1.0
  Au  Au0  1  0.0  0.17  0.2  1.0

data_CaGe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.36
_cell_angle_alpha   113.89
_cell_angle_beta   113.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2Au
_chemical_formula_sum   'Ca1 Ge2 Au1'
_cell_volume   83.01
_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
  Ge  Ge1  1  0.6  0.0  0.6  1.0
  Ge  Ge2  1  0.8  0.0  0.97  1.0
  Au  Au3  1  0.97  0.17  0.97  1.0

Ca Ge Ge Au
Ca Ge Ge 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 