data_CaCrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   135.24
_cell_angle_beta   133.93
_cell_angle_gamma   66.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrAu2
_chemical_formula_sum   'Ca1 Cr1 Au2'
_cell_volume   80.18
_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  Ca2  1  0.0  0.0  0.56  1.0
  Cr  Cr3  1  0.0  0.13  0.32  1.0
  Au  Au0  1  0.0  0.0  0.08  1.0
  Au  Au1  1  0.07  0.0  0.26  1.0

data_CaCrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.25
_cell_length_c   5.44
_cell_angle_alpha   113.03
_cell_angle_beta   112.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrAu2
_chemical_formula_sum   'Ca1 Cr1 Au2'
_cell_volume   80.18
_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  0.56  0.56  1.0
  Cr  Cr1  1  0.87  0.19  0.19  1.0
  Au  Au2  1  0.0  0.08  0.08  1.0
  Au  Au3  1  0.0  0.26  0.19  1.0

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