data_[Sr2Tl4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8894]
_cell_length_b [10.1585]
_cell_length_c [7.1537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr(TlBr4)2]
_chemical_formula_sum '[Sr2 Tl4 Br16]'
_cell_volume [988.3656]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2115  0.0000  0.6784  1.0
  Br  Br2  8  0.1064  0.1977  0.7776  1.0
  Br  Br3  4  0.1031  0.5000  0.1845  1.0
  Br  Br4  4  0.1957  0.0000  0.3000  1.0
]