data_[Y4V4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8165]
_cell_length_b [9.1069]
_cell_length_c [6.1879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YVS3]
_chemical_formula_sum '[Y4 V4 S12]'
_cell_volume [384.1257]
_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
[
  Y  Y0  4  0.1054  0.2500  0.0447  1.0
  V  V1  4  0.0000  0.0000  0.5000  1.0
  S  S2  8  0.1855  0.5591  0.8264  1.0
  S  S3  4  0.0290  0.7500  0.3702  1.0
]