data_[Ba4Sn1Te1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.4782]
_cell_length_b [5.0203]
_cell_length_c [8.7447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4SnTeBr2]
_chemical_formula_sum '[Ba4 Sn1 Te1 Br2]'
_cell_volume [349.5276]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  2  0.2337  0.0000  0.7563  1
  Ba  Ba1  2  0.2356  0.5000  0.2378  1
  Sn  Sn2  1  0.0000  0.0000  0.0000  1
  Te  Te3  1  0.0000  0.5000  0.5000  1
  Br  Br4  1  0.5000  0.0000  0.5000  1
  Br  Br5  1  0.5000  0.5000  0.0000  1
]