data_VIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   7.98
_cell_angle_alpha   22.17
_cell_angle_beta   22.17
_cell_angle_gamma   22.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VIrSe2
_chemical_formula_sum   'V1 Ir1 Se2'
_cell_volume   63.46
_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
  Ir  Ir0  1  0.0  0.0  0.67  1.0
  Se  Se1  1  0.0  0.0  0.01  1.0
  Se  Se2  1  0.0  0.0  0.34  1.0

data_VIrSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   102.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VIrSe2
_chemical_formula_sum   'V2 Ir2 Se4'
_cell_volume   126.93
_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  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.33  1.0
  Se  Se2  2  0.0  0.0  0.66  1.0
  Se  Se3  2  0.0  0.0  0.99  1.0

V Ir Se Se