data_[Mg4V4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.6040]
_cell_length_b [6.5867]
_cell_length_c [3.8943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgVSe]
_chemical_formula_sum '[Mg4 V4 Se4]'
_cell_volume [231.9616]
_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  4  0.1532  0.2098  0.4112  1
  V  V1  4  0.0685  0.8740  0.8608  1
  Se  Se2  4  0.1708  0.5207  0.9352  1
]