data_[Zr4Te20]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0527]
_cell_length_b [15.8604]
_cell_length_c [13.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTe5]
_chemical_formula_sum '[Zr4 Te20]'
_cell_volume [889.5655]
_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  0.3135  0.2500  1.0
  Te  Te1  8  0.0000  0.0804  0.6497  1.0
  Te  Te2  8  0.0000  0.2138  0.0659  1.0
  Te  Te3  4  0.0000  0.3275  0.7500  1.0
]