data_[Mg8V6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8625]
_cell_length_b [4.6538]
_cell_length_c [8.0236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg4V3]
_chemical_formula_sum '[Mg8 V6]'
_cell_volume [258.0702]
_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  0.0484  0.7500  0.1390  1
  Mg  Mg1  2  0.1409  0.2500  0.5852  1
  Mg  Mg2  2  0.1722  0.7500  0.8328  1
  Mg  Mg3  2  0.4107  0.2500  0.0476  1
  V  V4  2  0.2962  0.2500  0.3312  1
  V  V5  2  0.3766  0.7500  0.5314  1
  V  V6  2  0.4545  0.7500  0.2911  1
]