data_[V2I1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9248]
_cell_length_b [3.9500]
_cell_length_c [12.5738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [V2IBr3]
_chemical_formula_sum '[V2 I1 Br3]'
_cell_volume [194.9311]
_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  0.0000  0.5000  0.9896  1
  V  V1  1  0.5000  0.0000  0.5037  1
  I  I2  1  0.0000  0.0000  0.1325  1
  Br  Br3  1  0.0000  0.0000  0.6255  1
  Br  Br4  1  0.5000  0.5000  0.3823  1
  Br  Br5  1  0.5000  0.5000  0.8664  1
]