data_[Mn2Sn2S6]
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 [P2_1/m]
_cell_length_a [7.3048]
_cell_length_b [3.5295]
_cell_length_c [10.2055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnSnS3]
_chemical_formula_sum '[Mn2 Sn2 S6]'
_cell_volume [249.5974]
_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  0.1298  0.7500  0.1537  1
  Sn  Sn1  2  0.2075  0.7500  0.6726  1
  S  S2  2  0.0706  0.7500  0.3721  1
  S  S3  2  0.1061  0.7500  0.9162  1
  S  S4  2  0.3418  0.2500  0.2099  1
]