data_[Mg4V6O16]
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 [C2/m]
_cell_length_a [10.0635]
_cell_length_b [5.9658]
_cell_length_c [4.9469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2V3O8]
_chemical_formula_sum '[Mg4 V6 O16]'
_cell_volume [289.5624]
_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  4  0.2130  0.5000  0.5970  1.0
  V  V1  4  0.0000  0.2636  0.0000  1.0
  V  V2  2  0.0000  0.0000  0.5000  1.0
  O  O3  8  0.1191  0.2263  0.3613  1.0
  O  O4  4  0.1012  0.0000  0.8624  1.0
  O  O5  4  0.1041  0.5000  0.8910  1.0
]