data_[Zr1Ti3V8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.1140]
_cell_length_b [5.1140]
_cell_length_c [8.1114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZrTi3V8]
_chemical_formula_sum '[Zr1 Ti3 V8]'
_cell_volume [183.7155]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.4356  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0580  1.0
  Ti  Ti2  1  0.6667  0.3333  0.5683  1.0
  Ti  Ti3  1  0.6667  0.3333  0.9361  1.0
  V  V4  3  0.1623  0.3247  0.7562  1.0
  V  V5  3  0.5051  0.0102  0.2446  1.0
  V  V6  1  0.3333  0.6667  0.5016  1.0
  V  V7  1  0.3333  0.6667  0.9980  1.0
]