data_AlV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Ir
_chemical_formula_sum   'Al1 V2 Ir1'
_cell_volume   56.34
_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
  Al  Al0  1  0.0  0.0  0.1  1.0
  V  V2  1  0.0  0.0  0.18  1.0
  V  V3  1  0.52  0.0  0.25  1.0
  Ir  Ir1  1  0.52  0.0  0.05  1.0

data_AlV2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Ir
_chemical_formula_sum   'Al1 V2 Ir1'
_cell_volume   56.34
_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
  Al  Al0  1  0.0  0.0  0.1  1.0
  V  V1  1  0.0  0.0  0.18  1.0
  V  V2  1  0.52  0.0  0.25  1.0
  Ir  Ir3  1  0.52  0.0  0.05  1.0

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