data_V2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2BIr
_chemical_formula_sum   'V2 B1 Ir1'
_cell_volume   47.32
_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  V2  1  0.75  0.0  0.93  1.0
  V  V3  1  0.0  0.75  0.93  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.75  0.75  0.0  1.0

data_V2BIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   3.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2BIr
_chemical_formula_sum   'V4 B2 Ir2'
_cell_volume   94.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.38  0.38  0.93  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.25  0.5  0.0  1.0

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