data_[Zr3Te3H6]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6174]
_cell_length_b [3.6174]
_cell_length_c [15.1856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrTeH2]
_chemical_formula_sum '[Zr3 Te3 H6]'
_cell_volume [172.0923]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3089  1.0
  Te  Te1  3  0.0000  0.0000  0.5090  1.0
  H  H2  3  0.0000  0.0000  0.6896  1.0
  H  H3  3  0.0000  0.0000  0.9916  1.0
]