data_[Mn9Sn6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4237]
_cell_length_b [5.4237]
_cell_length_c [13.7102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn3(SnS)2]
_chemical_formula_sum '[Mn9 Sn6 S6]'
_cell_volume [349.2753]
_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
[
  Mn  Mn0  9  0.0000  0.5000  0.0000  1.0
  Sn  Sn1  3  -0.0000  -0.0000  0.5000  1.0
  Sn  Sn2  3  0.0000  0.0000  0.0000  1.0
  S  S3  6  0.0000  0.0000  0.2174  1.0
]