data_[Te6Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [11.3453]
_cell_length_b [15.0000]
_cell_length_c [12.6818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Te6Br5]
_chemical_formula_sum '[Te6 Br5]'
_cell_volume [2092.9340]
_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
[
  Te  Te0  1  0.0283  0.5000  0.9908  1
  Te  Te1  1  0.2151  0.5000  0.8613  1
  Te  Te2  1  0.2355  0.5000  0.5335  1
  Te  Te3  1  0.3890  0.5000  0.3953  1
  Te  Te4  1  0.3969  0.5000  0.7276  1
  Te  Te5  1  0.8413  0.5000  0.8127  1
  Br  Br6  1  0.0168  0.5000  0.6733  1
  Br  Br7  1  0.1634  0.5000  0.2538  1
  Br  Br8  1  0.3943  0.5000  0.0354  1
  Br  Br9  1  0.5944  0.5000  0.5524  1
  Br  Br10  1  0.6773  0.5000  0.9258  1
]