data_[Sr4Tl8Cu4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [Cmc2_1]
_cell_length_a [4.4010]
_cell_length_b [19.4637]
_cell_length_c [14.2667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrTl2CuBr5]
_chemical_formula_sum '[Sr4 Tl8 Cu4 Br20]'
_cell_volume [1222.0780]
_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
[
  Sr  Sr0  4  0.0000  0.1934  0.0293  1.0
  Tl  Tl1  4  0.0000  0.1085  0.6828  1.0
  Tl  Tl2  4  0.0000  0.1191  0.3418  1.0
  Cu  Cu3  4  0.0000  0.4419  0.4218  1.0
  Br  Br4  4  0.0000  0.0364  0.0048  1.0
  Br  Br5  4  0.0000  0.2970  0.6765  1.0
  Br  Br6  4  0.0000  0.3136  0.3794  1.0
  Br  Br7  4  0.0000  0.3499  0.0155  1.0
  Br  Br8  4  0.0000  0.4975  0.7719  1.0
]