data_[Mg2Mo6S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7067]
_cell_length_b [6.7067]
_cell_length_c [6.7221]
_cell_angle_alpha [95.3788]
_cell_angle_beta [98.4943]
_cell_angle_gamma [97.4455]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgMo3S4]
_chemical_formula_sum '[Mg2 Mo6 S8]'
_cell_volume [294.5505]
_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
[
  Mg  Mg0  2  0.1775  0.9295  0.9005  1.0
  Mo  Mo1  2  0.2288  0.4030  0.5351  1.0
  Mo  Mo2  2  0.3983  0.5391  0.2311  1.0
  Mo  Mo3  2  0.4622  0.7671  0.5912  1.0
  S  S4  2  0.1320  0.7064  0.3725  1.0
  S  S5  2  0.1942  0.1982  0.1912  1.0
  S  S6  2  0.2961  0.6052  0.8603  1.0
  S  S7  2  0.3860  0.1322  0.7059  1.0
]