data_[Y16V24O84]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4297]
_cell_length_b [7.1257]
_cell_length_c [17.4303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y4V6O21]
_chemical_formula_sum '[Y16 V24 O84]'
_cell_volume [1543.8003]
_cell_formula_units_Z [4]
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
[
  Y  Y0  8  0.0834  0.2494  0.3174  1
  Y  Y1  4  0.2500  0.2500  0.0000  1
  Y  Y2  2  0.0000  0.0000  0.0000  1
  Y  Y3  2  0.0000  0.5000  0.5000  1
  V  V4  8  0.0961  0.2448  0.8325  1
  V  V5  4  0.1538  0.5000  0.1657  1
  V  V6  4  0.1694  0.0000  0.6632  1
  V  V7  4  0.2500  0.2500  0.5000  1
  V  V8  2  0.0000  0.0000  0.5000  1
  V  V9  2  0.0000  0.5000  0.0000  1
  O  O10  8  0.0634  0.3061  0.9429  1
  O  O11  8  0.0674  0.3134  0.1864  1
  O  O12  8  0.0962  0.1835  0.7313  1
  O  O13  8  0.1024  0.1918  0.4807  1
  O  O14  8  0.2278  0.1898  0.8593  1
  O  O15  8  0.2299  0.1831  0.6048  1
  O  O16  4  0.0270  0.5000  0.3792  1
  O  O17  4  0.0392  0.0000  0.6059  1
  O  O18  4  0.0445  0.0000  0.8618  1
  O  O19  4  0.1131  0.5000  0.8195  1
  O  O20  4  0.1340  0.5000  0.0589  1
  O  O21  4  0.1646  0.0000  0.3081  1
  O  O22  4  0.1672  0.0000  0.0336  1
  O  O23  4  0.2065  0.5000  0.5169  1
  O  O24  4  0.2080  0.5000  0.2701  1
]