data_[V4P12Se36]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.5344]
_cell_length_b [8.1862]
_cell_length_c [12.4061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.6393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V(PSe3)3]
_chemical_formula_sum '[V4 P12 Se36]'
_cell_volume [1371.3288]
_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  0.2417  0.2526  0.4884  1
  P  P1  4  0.1163  0.0830  0.6761  1
  P  P2  4  0.3881  0.4082  0.3278  1
  P  P3  4  0.4920  0.0670  0.2303  1
  Se  Se4  4  0.0476  0.1401  0.0290  1
  Se  Se5  4  0.1219  0.4747  0.4437  1
  Se  Se6  4  0.1490  0.0003  0.8773  1
  Se  Se7  4  0.2454  0.1888  0.7008  1
  Se  Se8  4  0.2534  0.3945  0.3144  1
  Se  Se9  4  0.3701  0.1518  0.2401  1
  Se  Se10  4  0.4006  0.3801  0.7189  1
  Se  Se11  4  0.4036  0.1213  0.5604  1
  Se  Se12  4  0.4880  0.2272  0.0707  1
]