data_[Li2Sm2Tl4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6447]
_cell_length_b [7.9755]
_cell_length_c [13.2851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSm(TlBr3)2]
_chemical_formula_sum '[Li2 Sm2 Tl4 Br12]'
_cell_volume [665.7349]
_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
[
  Li  Li0  2  0.5000  0.0000  0.0000  1.0
  Sm  Sm1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2746  0.0718  0.2533  1.0
  Br  Br3  4  0.1650  0.0166  0.7554  1.0
  Br  Br4  4  0.2456  0.7015  0.5447  1.0
  Br  Br5  4  0.3483  0.2033  0.5450  1.0
]