data_CoSiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.28
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSiIr2
_chemical_formula_sum   'Co1 Si1 Ir2'
_cell_volume   53.9
_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
  Co  Co0  1  0.37  0.0  0.31  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.37  0.14  0.0  1.0
  Ir  Ir2  1  0.0  0.14  0.31  1.0

data_CoSiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.28
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSiIr2
_chemical_formula_sum   'Co1 Si1 Ir2'
_cell_volume   53.9
_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
  Co  Co0  1  0.37  0.0  0.31  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  -0.0  0.14  0.31  1.0
  Ir  Ir3  1  0.37  0.14  0.0  1.0

Co Si Ir Ir
Co Si Ir Ir 0 3 o o o 1 2 o o o 