data_[Sr12Te6Se4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.0186]
_cell_length_b [4.6070]
_cell_length_c [9.1939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr6Te3Se2Br]
_chemical_formula_sum '[Sr12 Te6 Se4 Br2]'
_cell_volume [826.8733]
_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  4  0.0062  0.0000  0.2582  1
  Sr  Sr1  4  0.1703  0.5000  0.5754  1
  Sr  Sr2  4  0.1712  0.5000  0.0983  1
  Te  Te3  4  0.1618  0.0000  0.8351  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  Se  Se5  4  0.1665  0.0000  0.3319  1
  Br  Br6  2  0.0000  0.5000  0.0000  1
]