data_[Mg1V2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6095]
_cell_length_b [3.6095]
_cell_length_c [12.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg(VS2)2]
_chemical_formula_sum '[Mg1 V2 S4]'
_cell_volume [143.9914]
_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  0.3333  0.6667  0.2843  1
  V  V1  1  0.0000  0.0000  0.5254  1
  V  V2  1  0.0000  0.0000  0.9890  1
  S  S3  1  0.3333  0.6667  0.0988  1
  S  S4  1  0.3333  0.6667  0.6053  1
  S  S5  1  0.6667  0.3333  0.3845  1
  S  S6  1  0.6667  0.3333  0.8991  1
]