data_[Ti5Mn1S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4322]
_cell_length_b [3.4322]
_cell_length_c [30.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti5MnS10]
_chemical_formula_sum '[Ti5 Mn1 S10]'
_cell_volume [314.0676]
_cell_formula_units_Z [1]
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
[
  Ti  Ti0  2  0.0000  0.0000  0.2008  1.0
  Ti  Ti1  2  0.0000  0.0000  0.4022  1.0
  Ti  Ti2  1  0.0000  0.0000  0.0000  1.0
  Mn  Mn3  1  0.0000  0.0000  0.5000  1.0
  S  S4  2  0.3333  0.6667  0.0460  1.0
  S  S5  2  0.3333  0.6667  0.2468  1.0
  S  S6  2  0.3333  0.6667  0.4526  1.0
  S  S7  2  0.3333  0.6667  0.6424  1.0
  S  S8  2  0.3333  0.6667  0.8451  1.0
]