data_[Zr3P6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.2939]
_cell_length_b [6.2939]
_cell_length_c [21.7198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Zr(PS3)2]
_chemical_formula_sum '[Zr3 P6 S18]'
_cell_volume [745.1240]
_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  0.6667  1.0
  P  P1  3  0.0000  0.0000  0.2825  1.0
  P  P2  3  0.0000  0.0000  0.3844  1.0
  S  S3  9  0.0009  0.6179  0.0777  1.0
  S  S4  9  0.0012  0.3823  0.9225  1.0
]