data_[K4Tm4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tm  1.2500  1.7500  1.0950
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.6513]
_cell_length_b [7.4574]
_cell_length_c [8.6084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KTmBr3]
_chemical_formula_sum '[K4 Tm4 Br12]'
_cell_volume [708.4601]
_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
[
  K  K0  4  0.1150  0.0355  0.8409  1
  Tm  Tm1  4  0.1403  0.4520  0.4975  1
  Br  Br2  4  0.0911  0.5861  0.7653  1
  Br  Br3  4  0.1500  0.2105  0.2573  1
  Br  Br4  4  0.1876  0.7153  0.2643  1
]