data_[V2P2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0864]
_cell_length_b [6.3286]
_cell_length_c [7.3359]
_cell_angle_alpha [87.2181]
_cell_angle_beta [87.9850]
_cell_angle_gamma [78.5936]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VPS4]
_chemical_formula_sum '[V2 P2 S8]'
_cell_volume [276.5689]
_cell_formula_units_Z [2]
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
[
  V  V0  2  0.2009  0.6935  0.0467  1.0
  P  P1  2  0.3210  0.2553  0.8341  1.0
  S  S2  2  0.0644  0.5182  0.7794  1.0
  S  S3  2  0.1174  0.0271  0.8257  1.0
  S  S4  2  0.3961  0.7772  0.3190  1.0
  S  S5  2  0.4172  0.3017  0.0960  1.0
]