data_CaCr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Au
_chemical_formula_sum   'Ca1 Cr2 Au1'
_cell_volume   65.82
_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
  Cr  Cr2  1  0.66  0.66  0.78  1.0
  Cr  Cr3  1  0.66  0.66  0.18  1.0
  Au  Au0  1  0.0  0.0  0.98  1.0

data_CaCr2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCr2Au
_chemical_formula_sum   'Ca2 Cr4 Au2'
_cell_volume   131.63
_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
  Cr  Cr1  2  0.16  0.5  0.18  1.0
  Cr  Cr2  2  0.16  0.5  0.78  1.0
  Au  Au3  2  0.0  0.0  0.98  1.0

Ca Cr Cr Au
Ca Cr Cr Au 0 3 o o - 0 1 - - - 0 2 - - o 1 3 + + o 1 2 o o + 2 3 + + - 