data_ScCr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.38
_cell_angle_alpha   110.03
_cell_angle_beta   110.03
_cell_angle_gamma   34.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Ir
_chemical_formula_sum   'Sc1 Cr2 Ir1'
_cell_volume   59.93
_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
  Cr  Cr0  1  0.27  0.0  0.8  1.0
  Cr  Cr1  1  0.92  0.0  0.29  1.0
  Ir  Ir2  1  0.1  0.0  0.04  1.0

data_ScCr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.38
_cell_length_c   5.11
_cell_angle_alpha   110.03
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2Ir
_chemical_formula_sum   'Sc1 Cr2 Ir1'
_cell_volume   59.93
_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
  Cr  Cr1  1  0.0  0.29  0.92  1.0
  Cr  Cr2  1  0.0  0.8  0.27  1.0
  Ir  Ir3  1  0.0  0.04  0.1  1.0

Sc Cr Cr Ir