data_[Al3Mo12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.9809]
_cell_length_b [6.9809]
_cell_length_c [16.8250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Al(MoS2)4]
_chemical_formula_sum '[Al3 Mo12 S24]'
_cell_volume [710.0718]
_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
[
  Al  Al0  3  0.0000  0.0000  0.0025  1.0
  Mo  Mo1  9  0.1954  0.8046  0.2039  1.0
  Mo  Mo2  3  0.0000  0.0000  0.4048  1.0
  S  S3  9  0.1794  0.3588  0.4606  1.0
  S  S4  9  0.1799  0.3598  0.9598  1.0
  S  S5  3  0.0000  0.0000  0.1384  1.0
  S  S6  3  0.0000  0.0000  0.6351  1.0
]