data_[V12P4S4]
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 [C2/m]
_cell_length_a [14.3149]
_cell_length_b [3.2602]
_cell_length_c [6.3763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V3PS]
_chemical_formula_sum '[V12 P4 S4]'
_cell_volume [297.5364]
_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
[
  V  V0  4  0.0310  0.0000  0.1857  1
  V  V1  4  0.1781  0.0000  0.5435  1
  V  V2  4  0.2032  0.5000  0.1515  1
  P  P3  4  0.1357  0.0000  0.9127  1
  S  S4  4  0.0859  0.5000  0.3949  1
]