data_Sc2VIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.4
_cell_angle_alpha   96.11
_cell_angle_beta   96.11
_cell_angle_gamma   37.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VIr
_chemical_formula_sum   'Sc2 V1 Ir1'
_cell_volume   71.07
_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  Sc1  1  0.58  0.0  0.37  1.0
  Sc  Sc2  1  0.7  0.0  1.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.14  0.0  0.68  1.0

data_Sc2VIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.69
_cell_length_c   5.4
_cell_angle_alpha   96.11
_cell_angle_beta   90.0
_cell_angle_gamma   108.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2VIr
_chemical_formula_sum   'Sc2 V1 Ir1'
_cell_volume   71.07
_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  0.3  0.0  1.0
  Sc  Sc1  1  0.0  0.42  0.63  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.86  0.32  1.0

Sc Sc V Ir
Sc Sc V Ir 0 1 o o - 1 2 + o + 2 3 o o - 