data_[Te5Br4]
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 [Pmm2]
_cell_length_a [11.4473]
_cell_length_b [15.0000]
_cell_length_c [9.1499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Te5Br4]
_chemical_formula_sum '[Te5 Br4]'
_cell_volume [1571.1321]
_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  2  0.1781  0.5000  0.9722  1
  Te  Te1  2  0.3483  0.5000  0.7498  1
  Te  Te2  1  0.0000  0.5000  0.7680  1
  Br  Br3  2  0.2025  0.5000  0.5264  1
  Br  Br4  1  0.0000  0.5000  0.2067  1
  Br  Br5  1  0.5000  0.5000  0.0047  1
]