data_[Na1Zr1Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5646]
_cell_length_b [6.7319]
_cell_length_c [7.5104]
_cell_angle_alpha [114.9994]
_cell_angle_beta [91.2165]
_cell_angle_gamma [116.5787]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaZr(TeS3)2]
_chemical_formula_sum '[Na1 Zr1 Te2 S6]'
_cell_volume [259.8034]
_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
[
  Na  Na0  1  0.5079  0.9890  0.4937  1
  Zr  Zr1  1  0.0169  0.0391  0.0509  1
  Te  Te2  1  0.1888  0.4117  0.6593  1
  Te  Te3  1  0.7158  0.4064  0.1073  1
  S  S4  1  0.0795  0.4802  0.2905  1
  S  S5  1  0.2716  0.1944  0.8159  1
  S  S6  1  0.4340  0.2423  0.2908  1
  S  S7  1  0.6490  0.9520  0.8522  1
  S  S8  1  0.8617  0.9006  0.3112  1
  S  S9  1  0.9378  0.5698  0.8256  1
]