data_[Mg4Al4V4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6767]
_cell_length_b [3.4758]
_cell_length_c [6.2986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgAlV]
_chemical_formula_sum '[Mg4 Al4 V4]'
_cell_volume [199.5215]
_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  0.0791  0.0000  0.2749  1
  Mg  Mg1  2  0.4010  0.0000  0.4474  1
  Al  Al2  2  0.0735  0.0000  0.7829  1
  Al  Al3  2  0.2474  0.5000  0.0870  1
  V  V4  2  0.2471  0.5000  0.6536  1
  V  V5  2  0.3990  0.0000  0.9166  1
]