data_[Mo2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6609]
_cell_length_b [17.4897]
_cell_length_c [17.4897]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoS3]
_chemical_formula_sum '[Mo2 S6]'
_cell_volume [1499.6091]
_cell_formula_units_Z [2]
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
[
  Mo  Mo0  1  0.5730  0.9983  0.4786  1
  Mo  Mo1  1  0.9664  0.0183  0.4919  1
  S  S2  1  0.0362  0.1079  0.6480  1
  S  S3  1  0.1081  0.9077  0.3566  1
  S  S4  1  0.1248  0.9792  0.6007  1
  S  S5  1  0.4792  0.8931  0.3384  1
  S  S6  1  0.4969  0.9657  0.5903  1
  S  S7  1  0.7153  0.1298  0.4955  1
]