data_[Cr6Mo18S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.6726]
_cell_length_b [9.6726]
_cell_length_c [12.9032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cr(MoS2)3]
_chemical_formula_sum '[Cr6 Mo18 S36]'
_cell_volume [1045.4718]
_cell_formula_units_Z [6]
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
[
  Cr  Cr0  3  -0.0000  0.0000  0.5000  1
  Cr  Cr1  3  0.0000  0.0000  0.0000  1
  Mo  Mo2  18  0.0278  0.5858  0.3545  1
  S  S3  18  0.0203  0.8195  0.8797  1
  S  S4  18  0.0373  0.8389  0.3797  1
]