data_[Mo2As2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9577]
_cell_length_b [3.0970]
_cell_length_c [19.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MoAsS]
_chemical_formula_sum '[Mo2 As2 S2]'
_cell_volume [367.1354]
_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  0.5148  0.5000  0.5558  1
  Mo  Mo1  1  0.6667  0.0000  0.4369  1
  As  As2  1  0.3311  0.5000  0.4442  1
  As  As3  1  0.9604  0.5000  0.3858  1
  S  S4  1  0.3607  0.0000  0.6319  1
  S  S5  1  0.8214  0.0000  0.5453  1
]