data_[Cs4Tm4Pa2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tm  1.2500  1.7500  1.0950
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9505]
_cell_length_b [12.0475]
_cell_length_c [8.5897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Tm2PaS6]
_chemical_formula_sum '[Cs4 Tm4 Pa2 S12]'
_cell_volume [691.8329]
_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  4  0.0000  0.1676  0.0000  1
  Tm  Tm1  4  0.0000  0.3335  0.5000  1
  Pa  Pa2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.2257  0.1672  0.6761  1
  S  S4  4  0.2263  0.5000  0.6761  1
]