data_[Te15Mo2Br12O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1825]
_cell_length_b [8.6747]
_cell_length_c [15.3659]
_cell_angle_alpha [94.8261]
_cell_angle_beta [97.6896]
_cell_angle_gamma [103.7232]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te15Mo2(Br6O)2]
_chemical_formula_sum '[Te15 Mo2 Br12 O2]'
_cell_volume [1042.3841]
_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
[
  Te  Te0  1  0.0566  0.2697  0.9603  1
  Te  Te1  1  0.0748  0.0533  0.2452  1
  Te  Te2  1  0.1967  0.6283  0.1559  1
  Te  Te3  1  0.2037  0.1215  0.6929  1
  Te  Te4  1  0.2943  0.8772  0.3000  1
  Te  Te5  1  0.3081  0.3863  0.8515  1
  Te  Te6  1  0.4253  0.9408  0.7616  1
  Te  Te7  1  0.4413  0.7240  0.0390  1
  Te  Te8  1  0.5581  0.2706  0.9602  1
  Te  Te9  1  0.6946  0.6276  0.1560  1
  Te  Te10  1  0.7031  0.1199  0.6921  1
  Te  Te11  1  0.7939  0.8767  0.3000  1
  Te  Te12  1  0.8095  0.3838  0.8503  1
  Te  Te13  1  0.9255  0.9404  0.7635  1
  Te  Te14  1  0.9440  0.7321  0.0440  1
  Mo  Mo15  1  0.0451  0.4996  0.4995  1
  Mo  Mo16  1  0.5440  0.5004  0.4996  1
  Br  Br17  1  0.0465  0.5208  0.6679  1
  Br  Br18  1  0.0760  0.7984  0.5085  1
  Br  Br19  1  0.1725  0.8022  0.8999  1
  Br  Br20  1  0.3245  0.2003  0.0891  1
  Br  Br21  1  0.4222  0.1981  0.4940  1
  Br  Br22  1  0.4511  0.4752  0.3319  1
  Br  Br23  1  0.5471  0.5223  0.6675  1
  Br  Br24  1  0.5758  0.8004  0.5058  1
  Br  Br25  1  0.6793  0.8021  0.8997  1
  Br  Br26  1  0.8200  0.1988  0.0888  1
  Br  Br27  1  0.9207  0.1970  0.4955  1
  Br  Br28  1  0.9485  0.4668  0.3339  1
  O  O29  1  0.2589  0.4995  0.5001  1
  O  O30  1  0.7575  0.4997  0.5003  1
]