data_[Pm4Ti4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6175]
_cell_length_b [11.3748]
_cell_length_c [6.1748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5211]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PmTiS4]
_chemical_formula_sum '[Pm4 Ti4 S16]'
_cell_volume [492.6323]
_cell_formula_units_Z [4]
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
[
  Pm  Pm0  4  0.0000  0.3659  0.2500  1
  Ti  Ti1  4  0.0000  0.0015  0.7500  1
  S  S2  8  0.1211  0.1650  0.5999  1
  S  S3  8  0.2281  0.5615  0.2901  1
]