data_[Mg2V4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2170]
_cell_length_b [4.8726]
_cell_length_c [7.9763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MgV2O6]
_chemical_formula_sum '[Mg2 V4 O12]'
_cell_volume [202.7642]
_cell_formula_units_Z [2]
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
[
  Mg  Mg0  2  0.3109  0.5633  0.2516  1.0
  V  V1  2  0.2373  0.0404  0.0202  1.0
  V  V2  2  0.2386  0.9862  0.5490  1.0
  O  O3  2  0.0485  0.6914  0.0663  1.0
  O  O4  2  0.0568  0.6835  0.4348  1.0
  O  O5  2  0.2304  0.1551  0.2216  1.0
  O  O6  2  0.2763  0.8744  0.7455  1.0
  O  O7  2  0.4661  0.2572  0.5518  1.0
  O  O8  2  0.4801  0.2597  0.9345  1.0
]