data_[Mn6C6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3804]
_cell_length_b [2.6988]
_cell_length_c [5.3958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3C3S]
_chemical_formula_sum '[Mn6 C6 S2]'
_cell_volume [142.0284]
_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  0.1785  0.5000  0.2952  1
  Mn  Mn1  2  0.1827  0.5000  0.8052  1
  Mn  Mn2  2  0.4557  0.5000  0.0857  1
  C  C3  2  0.1210  0.0000  0.0039  1
  C  C4  2  0.2688  0.0000  0.5704  1
  C  C5  2  0.3407  0.0000  0.8345  1
  S  S6  2  0.4979  0.0000  0.4243  1
]