data_[Mn3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [17.1135]
_cell_length_b [4.0749]
_cell_length_c [17.1135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn3 S3]'
_cell_volume [1033.5489]
_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  1  0.0276  0.5000  0.4348  1
  Mn  Mn1  1  0.9714  0.0000  0.4813  1
  Mn  Mn2  1  0.9946  0.5000  0.5797  1
  S  S3  1  0.0335  0.0000  0.6368  1
  S  S4  1  0.0789  0.0000  0.4366  1
  S  S5  1  0.8939  0.5000  0.4307  1
]