data_[Mg1V4O8]
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 [P1]
_cell_length_a [5.9790]
_cell_length_b [5.9908]
_cell_length_c [6.0045]
_cell_angle_alpha [89.8617]
_cell_angle_beta [60.3875]
_cell_angle_gamma [60.2033]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgV4O8]
_chemical_formula_sum '[Mg1 V4 O8]'
_cell_volume [153.6082]
_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
[
  Mg  Mg0  1  0.2493  0.6281  0.8744  1.0
  V  V1  1  0.0003  0.0108  0.4957  1.0
  V  V2  1  0.0017  0.4965  0.4985  1.0
  V  V3  1  0.4924  0.0030  0.4944  1.0
  V  V4  1  0.5045  0.9969  0.0016  1.0
  O  O5  1  0.0279  0.2119  0.2679  1.0
  O  O6  1  0.0330  0.2316  0.7061  1.0
  O  O7  1  0.4681  0.2339  0.2679  1.0
  O  O8  1  0.4706  0.7946  0.2871  1.0
  O  O9  1  0.5224  0.2165  0.7254  1.0
  O  O10  1  0.5242  0.7613  0.7387  1.0
  O  O11  1  0.9754  0.7638  0.2830  1.0
  O  O12  1  0.9802  0.7761  0.7342  1.0
]