data_Zr2ScIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   145.49
_cell_angle_beta   130.44
_cell_angle_gamma   61.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScIr
_chemical_formula_sum   'Zr2 Sc1 Ir1'
_cell_volume   80.96
_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  Zr2  1  0.7  0.0  0.02  1.0
  Zr  Zr3  1  0.0  0.0  0.75  1.0
  Sc  Sc1  1  0.0  0.0  0.1  1.0
  Ir  Ir0  1  0.7  0.0  0.92  1.0

data_Zr2ScIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.82
_cell_length_c   5.75
_cell_angle_alpha   114.78
_cell_angle_beta   107.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScIr
_chemical_formula_sum   'Zr2 Sc1 Ir1'
_cell_volume   80.96
_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  0.02  0.31  1.0
  Zr  Zr1  1  0.0  0.75  0.75  1.0
  Sc  Sc2  1  0.0  0.1  0.1  1.0
  Ir  Ir3  1  0.0  0.92  0.22  1.0

Zr Zr Sc Ir