data_[Cs2Pm2Ti2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P2_1/m]
_cell_length_a [6.7652]
_cell_length_b [6.8663]
_cell_length_c [9.5819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsPmTiS4]
_chemical_formula_sum '[Cs2 Pm2 Ti2 S8]'
_cell_volume [422.7624]
_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
[
  Cs  Cs0  2  0.2726  0.2500  0.0620  1
  Pm  Pm1  2  0.2163  0.2500  0.5453  1
  Ti  Ti2  2  0.2307  0.7500  0.3383  1
  S  S3  4  0.0000  0.0020  0.3063  1
  S  S4  2  0.4340  0.7500  0.1920  1
  S  S5  2  0.4384  0.7500  0.5694  1
]