data_ScCoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.77
_cell_angle_alpha   101.02
_cell_angle_beta   101.02
_cell_angle_gamma   34.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoIr2
_chemical_formula_sum   'Sc1 Co1 Ir2'
_cell_volume   59.33
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.02  0.0  0.34  1.0
  Ir  Ir1  1  0.56  0.0  0.26  1.0
  Ir  Ir2  1  0.48  0.0  0.42  1.0

data_ScCoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.71
_cell_length_c   4.77
_cell_angle_alpha   101.02
_cell_angle_beta   90.0
_cell_angle_gamma   107.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoIr2
_chemical_formula_sum   'Sc1 Co1 Ir2'
_cell_volume   59.33
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.98  0.66  1.0
  Ir  Ir2  1  0.0  0.44  0.74  1.0
  Ir  Ir3  1  0.0  0.52  0.58  1.0

Sc Co Ir Ir