data_Ca2IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.08
_cell_angle_alpha   103.48
_cell_angle_beta   103.48
_cell_angle_gamma   33.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrAu
_chemical_formula_sum   'Ca2 Ir1 Au1'
_cell_volume   89.07
_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  0.17  0.0  0.26  1.0
  Ca  Ca2  1  0.57  0.0  0.36  1.0
  Ir  Ir3  1  0.57  0.0  0.65  1.0
  Au  Au0  1  0.28  0.0  0.12  1.0

data_Ca2IrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.08
_cell_length_c   5.72
_cell_angle_alpha   103.48
_cell_angle_beta   106.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrAu
_chemical_formula_sum   'Ca2 Ir1 Au1'
_cell_volume   89.07
_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  0.26  0.17  1.0
  Ca  Ca1  1  0.0  0.36  0.57  1.0
  Ir  Ir2  1  0.0  0.65  0.57  1.0
  Au  Au3  1  0.0  0.12  0.28  1.0

Ca Ca Ir Au