data_[Sm4Tl4Cu4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2942]
_cell_length_b [12.5025]
_cell_length_c [10.6235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SmTlCuBr5]
_chemical_formula_sum '[Sm4 Tl4 Cu4 Br20]'
_cell_volume [1131.5407]
_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
[
  Sm  Sm0  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3596  0.2500  1.0
  Cu  Cu2  4  0.0000  0.3091  0.7500  1.0
  Br  Br3  8  0.1169  0.2036  0.6206  1.0
  Br  Br4  8  0.1838  0.4300  0.9299  1.0
  Br  Br5  4  0.0000  0.0869  0.2500  1.0
]