data_[Te8Mo2I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9155]
_cell_length_b [8.7739]
_cell_length_c [8.7818]
_cell_angle_alpha [117.3603]
_cell_angle_beta [98.4064]
_cell_angle_gamma [104.3144]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te4MoI]
_chemical_formula_sum '[Te8 Mo2 I2]'
_cell_volume [437.1463]
_cell_formula_units_Z [2]
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  2  0.0468  0.2053  0.8996  1.0
  Te  Te1  2  0.1149  0.1838  0.3094  1.0
  Te  Te2  2  0.3812  0.7037  0.8592  1.0
  Te  Te3  2  0.4733  0.0449  0.7831  1.0
  Mo  Mo4  2  0.2184  0.9996  0.0003  1.0
  I  I5  2  0.2624  0.5991  0.3926  1.0
]