data_[Mg4V4]
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 [Pmm2]
_cell_length_a [4.5854]
_cell_length_b [6.0214]
_cell_length_c [5.0501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [MgV]
_chemical_formula_sum '[Mg4 V4]'
_cell_volume [139.4371]
_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
[
  Mg  Mg0  2  0.0000  0.2282  0.4972  1
  Mg  Mg1  1  0.0000  0.5000  0.0275  1
  Mg  Mg2  1  0.5000  0.5000  0.6502  1
  V  V3  2  0.5000  0.1817  0.1477  1
  V  V4  1  0.0000  0.0000  0.9929  1
  V  V5  1  0.5000  0.0000  0.7062  1
]