data_Ca2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.53
_cell_angle_alpha   100.23
_cell_angle_beta   100.23
_cell_angle_gamma   37.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrRu
_chemical_formula_sum   'Ca2 Ir1 Ru1'
_cell_volume   78.1
_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  0.52  0.0  0.07  1.0
  Ca  Ca1  1  0.64  0.0  0.36  1.0
  Ir  Ir2  1  0.08  0.0  0.72  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Ca2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.86
_cell_length_c   5.53
_cell_angle_alpha   100.23
_cell_angle_beta   90.0
_cell_angle_gamma   108.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrRu
_chemical_formula_sum   'Ca2 Ir1 Ru1'
_cell_volume   78.1
_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  0.36  0.64  1.0
  Ca  Ca1  1  0.0  0.48  0.93  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.92  0.28  1.0

Ca Ca Ir Ru