data_[Zr6Ti3V3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.2173]
_cell_length_b [6.2173]
_cell_length_c [17.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Zr2TiVS6]
_chemical_formula_sum '[Zr6 Ti3 V3 S18]'
_cell_volume [589.6560]
_cell_formula_units_Z [3]
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
[
  Zr  Zr0  3  0.0000  0.0000  0.4949  1.0
  Zr  Zr1  3  0.0000  0.0000  0.9941  1.0
  Ti  Ti2  3  0.0000  0.0000  0.1687  1.0
  V  V3  3  0.0000  0.0000  0.6681  1.0
  S  S4  9  0.0016  0.6473  0.9189  1.0
  S  S5  9  0.0031  0.3532  0.4180  1.0
]