data_[Ba12Te2P4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9528]
_cell_length_b [4.7704]
_cell_length_c [9.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TeP2Br3]
_chemical_formula_sum '[Ba12 Te2 P4 Br6]'
_cell_volume [943.7180]
_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
[
  Ba  Ba0  4  0.0129  0.0000  0.2565  1.0
  Ba  Ba1  4  0.1689  0.5000  0.1156  1.0
  Ba  Ba2  4  0.1753  0.5000  0.5635  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1672  0.0000  0.3346  1.0
  Br  Br5  4  0.1639  0.0000  0.8340  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]