data_Ca2CrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   41.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrAu
_chemical_formula_sum   'Ca2 Cr1 Au1'
_cell_volume   108.87
_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  0.12  1.0
  Ca  Ca2  1  0.26  0.0  0.84  1.0
  Cr  Cr3  1  0.0  0.0  0.08  1.0
  Au  Au0  1  0.26  0.0  0.6  1.0

data_Ca2CrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.52
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   110.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrAu
_chemical_formula_sum   'Ca2 Cr1 Au1'
_cell_volume   108.87
_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  0.16  0.26  0.16  1.0
  Ca  Ca1  1  0.88  0.0  0.88  1.0
  Cr  Cr2  1  0.92  0.0  0.92  1.0
  Au  Au3  1  0.4  0.26  0.4  1.0

Ca Ca Cr Au