data_ZrSc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   146.31
_cell_angle_beta   131.36
_cell_angle_gamma   60.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ir
_chemical_formula_sum   'Zr1 Sc2 Ir1'
_cell_volume   80.86
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.39  0.14  1.0
  Sc  Sc2  1  0.68  0.0  0.88  1.0
  Ir  Ir0  1  0.0  0.0  0.02  1.0

data_ZrSc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.78
_cell_length_c   5.81
_cell_angle_alpha   114.32
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ir
_chemical_formula_sum   'Zr1 Sc2 Ir1'
_cell_volume   80.86
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.81  0.12  0.81  1.0
  Sc  Sc2  1  0.86  0.25  0.25  1.0
  Ir  Ir3  1  0.98  0.98  0.98  1.0

Zr Sc Sc Ir