data_CaFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   135.52
_cell_angle_beta   135.52
_cell_angle_gamma   64.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Au
_chemical_formula_sum   'Ca1 Fe2 Au1'
_cell_volume   69.13
_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
  Fe  Fe2  1  0.98  0.0  0.21  1.0
  Fe  Fe3  1  0.0  0.98  0.21  1.0
  Au  Au0  1  0.0  0.0  0.42  1.0

data_CaFe2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   122.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaFe2Au
_chemical_formula_sum   'Ca2 Fe4 Au2'
_cell_volume   138.27
_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
  Fe  Fe1  4  0.28  0.49  0.77  1.0
  Au  Au2  2  0.08  0.5  0.58  1.0

Ca Fe Fe Au