data_[Te3Mo3Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4755]
_cell_length_b [3.4755]
_cell_length_c [25.9610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TeMoCl2]
_chemical_formula_sum '[Te3 Mo3 Cl6]'
_cell_volume [271.5783]
_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
[
  Te  Te0  3  0.0000  0.0000  0.7611  1
  Mo  Mo1  3  0.0000  0.0000  0.4997  1
  Cl  Cl2  3  0.0000  0.0000  0.0118  1
  Cl  Cl3  3  0.0000  0.0000  0.2272  1
]