data_ScV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   4.4
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Ir
_chemical_formula_sum   'Sc1 V2 Ir1'
_cell_volume   61.14
_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  0.0  0.0  0.0  1.0
  V  V2  1  0.75  0.2  0.29  1.0
  V  V3  1  0.88  0.2  0.67  1.0
  Ir  Ir0  1  0.81  0.0  0.48  1.0

data_ScV2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.4
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Ir
_chemical_formula_sum   'Sc1 V2 Ir1'
_cell_volume   61.14
_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
  V  V1  1  0.75  0.2  0.29  1.0
  V  V2  1  0.88  0.2  0.67  1.0
  Ir  Ir3  1  0.81  0.0  0.48  1.0

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