data_VCrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.65
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   33.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrIr2
_chemical_formula_sum   'V1 Cr1 Ir2'
_cell_volume   54.42
_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  0.01  0.0  0.29  1.0
  Ir  Ir1  1  0.59  0.0  0.42  1.0
  Ir  Ir2  1  0.43  0.0  0.17  1.0

data_VCrIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.62
_cell_length_c   4.65
_cell_angle_alpha   99.59
_cell_angle_beta   90.0
_cell_angle_gamma   106.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrIr2
_chemical_formula_sum   'V1 Cr1 Ir2'
_cell_volume   54.42
_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  0.0  0.99  0.71  1.0
  Ir  Ir2  1  0.0  0.41  0.58  1.0
  Ir  Ir3  1  0.0  0.57  0.83  1.0

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