data_[Te16Mo4Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4663]
_cell_length_b [8.2789]
_cell_length_c [6.1631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te4MoBr]
_chemical_formula_sum '[Te16 Mo4 Br4]'
_cell_volume [839.3689]
_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
[
  Te  Te0  8  0.1017  0.3012  0.4605  1
  Te  Te1  4  0.0000  0.2366  0.0000  1
  Te  Te2  4  0.1883  0.5000  0.7836  1
  Mo  Mo3  4  0.0139  0.5000  0.7472  1
  Br  Br4  4  0.2023  0.0000  0.8423  1
]