data_[Ba2Tm2Al2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5026]
_cell_length_b [6.7141]
_cell_length_c [8.4339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTmAlS4]
_chemical_formula_sum '[Ba2 Tm2 Al2 S8]'
_cell_volume [351.1838]
_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
[
  Ba  Ba0  2  0.2540  0.2500  0.0616  1.0
  Tm  Tm1  2  0.2179  0.2500  0.5503  1.0
  Al  Al2  2  0.2375  0.7500  0.3299  1.0
  S  S3  4  0.0027  0.5027  0.7124  1.0
  S  S4  2  0.4342  0.7500  0.1541  1.0
  S  S5  2  0.4577  0.7500  0.5858  1.0
]