data_[Mg1Mo1W1S4]
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
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1947]
_cell_length_b [3.1947]
_cell_length_c [28.3713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MgMoWS4]
_chemical_formula_sum '[Mg1 Mo1 W1 S4]'
_cell_volume [250.7736]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.2961  1
  Mo  Mo1  1  0.0000  0.0000  0.1457  1
  W  W2  1  0.3333  0.6667  0.4635  1
  S  S3  1  0.0000  0.0000  0.4079  1
  S  S4  1  0.0000  0.0000  0.5189  1
  S  S5  1  0.3333  0.6667  0.0908  1
  S  S6  1  0.3333  0.6667  0.2010  1
]