data_[Zr4Te8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5720]
_cell_length_b [11.4362]
_cell_length_c [9.9087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.5534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTe2Br5]
_chemical_formula_sum '[Zr4 Te8 Br20]'
_cell_volume [1273.1772]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  4  0.0000  0.1878  0.0000  1.0
  Te  Te1  4  0.0000  0.3315  0.5000  1.0
  Te  Te2  4  0.0575  0.5000  0.3689  1.0
  Br  Br3  8  0.0835  0.1732  0.3291  1.0
  Br  Br4  8  0.1645  0.3285  0.0852  1.0
  Br  Br5  4  0.1495  0.0000  0.0802  1.0
]