data_[Mn2Si2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2413]
_cell_length_b [3.3098]
_cell_length_c [5.8074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnSiS4]
_chemical_formula_sum '[Mn2 Si2 S8]'
_cell_volume [251.3937]
_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
[
  Mn  Mn0  2  0.0000  0.5000  0.5000  1.0
  Si  Si1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1000  0.0000  0.4238  1.0
  S  S3  4  0.1002  0.5000  0.9332  1.0
]