data_[Mg4Sc4V4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3736]
_cell_length_b [7.4404]
_cell_length_c [10.4529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgScVS4]
_chemical_formula_sum '[Mg4 Sc4 V4 S16]'
_cell_volume [573.4657]
_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  0.0000  0.2500  0.6257  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  V  V2  4  0.2500  0.2500  0.2500  1.0
  S  S3  8  0.0000  0.0280  0.2468  1.0
  S  S4  8  0.2388  0.2500  0.0148  1.0
]