data_V2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   136.72
_cell_angle_beta   136.72
_cell_angle_gamma   62.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2IrSe
_chemical_formula_sum   'V2 Ir1 Se1'
_cell_volume   57.42
_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  V2  1  0.0  0.84  0.13  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.84  0.0  0.13  1.0
  Se  Se1  1  0.0  0.0  0.25  1.0

data_V2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   4.98
_cell_angle_alpha   111.64
_cell_angle_beta   111.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2IrSe
_chemical_formula_sum   'V2 Ir1 Se1'
_cell_volume   57.42
_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
  V  V1  1  0.71  0.84  0.71  1.0
  Ir  Ir2  1  0.87  0.0  0.71  1.0
  Se  Se3  1  0.75  0.0  0.75  1.0

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