data_[Ba2Tm1Th1Bi4]
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
  Th  1.3000  1.8000  1.0800
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.1197]
_cell_length_b [4.7477]
_cell_length_c [8.5733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba2TmThBi4]
_chemical_formula_sum '[Ba2 Tm1 Th1 Bi4]'
_cell_volume [312.8053]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.5000  1
  Ba  Ba1  1  0.5000  0.0000  0.5000  1
  Tm  Tm2  1  0.5000  0.5000  0.0000  1
  Th  Th3  1  0.0000  0.0000  0.0000  1
  Bi  Bi4  2  0.2438  0.5000  0.2164  1
  Bi  Bi5  2  0.2682  0.0000  0.7879  1
]