data_VCr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   2.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2Ir
_chemical_formula_sum   'V1 Cr2 Ir1'
_cell_volume   51.84
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.3  0.87  0.33  1.0
  Cr  Cr1  1  0.3  0.13  0.33  1.0
  Ir  Ir2  1  0.61  0.0  0.0  1.0

data_VCr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   110.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2Ir
_chemical_formula_sum   'V1 Cr2 Ir1'
_cell_volume   51.84
_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
  V  V0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.33  0.3  0.13  1.0
  Cr  Cr2  1  0.33  0.3  0.87  1.0
  Ir  Ir3  1  0.0  0.61  0.0  1.0

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