data_[Zr4Nb4Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7153]
_cell_length_b [15.6533]
_cell_length_c [11.9683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ZrNbTe4]
_chemical_formula_sum '[Zr4 Nb4 Te16]'
_cell_volume [696.0351]
_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  0.3640  0.7457  1
  Nb  Nb1  4  0.0000  0.2344  0.0089  1
  Te  Te2  4  0.0000  0.0042  0.7167  1
  Te  Te3  4  0.0000  0.1364  0.4502  1
  Te  Te4  4  0.0000  0.2848  0.2196  1
  Te  Te5  4  0.0000  0.3981  0.4979  1
]