data_Zr12Te17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87
_cell_length_b   9.87
_cell_length_c   9.87
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr12Te17
_chemical_formula_sum   'Zr12 Te17'
_cell_volume   740.9
_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
  Zr  Zr17  1  0.14  0.51  0.86  1.0
  Zr  Zr18  1  0.86  0.51  0.14  1.0
  Zr  Zr19  1  0.56  0.19  0.56  1.0
  Zr  Zr20  1  0.14  0.89  0.14  1.0
  Zr  Zr21  1  0.51  0.14  0.86  1.0
  Zr  Zr22  1  0.51  0.86  0.14  1.0
  Zr  Zr23  1  0.89  0.14  0.14  1.0
  Zr  Zr24  1  0.19  0.56  0.56  1.0
  Zr  Zr25  1  0.14  0.14  0.89  1.0
  Zr  Zr26  1  0.56  0.56  0.19  1.0
  Zr  Zr27  1  0.14  0.86  0.51  1.0
  Zr  Zr28  1  0.86  0.14  0.51  1.0
  Te  Te0  1  0.43  0.47  0.57  1.0
  Te  Te1  1  0.57  0.47  0.43  1.0
  Te  Te2  1  0.57  0.94  0.57  1.0
  Te  Te3  1  0.13  0.23  0.13  1.0
  Te  Te4  1  0.47  0.43  0.57  1.0
  Te  Te5  1  0.47  0.57  0.43  1.0
  Te  Te6  1  0.23  0.13  0.13  1.0
  Te  Te7  1  0.94  0.57  0.57  1.0
  Te  Te8  1  0.13  0.13  0.23  1.0
  Te  Te9  1  0.57  0.57  0.94  1.0
  Te  Te10  1  0.43  0.57  0.47  1.0
  Te  Te11  1  0.57  0.43  0.47  1.0
  Te  Te12  1  0.07  0.07  0.93  1.0
  Te  Te13  1  0.93  0.07  0.07  1.0
  Te  Te14  1  0.63  0.63  0.63  1.0
  Te  Te15  1  0.07  0.93  0.07  1.0
  Te  Te16  1  0.0  0.0  0.0  1.0

data_Zr12Te17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.12
_cell_length_b   16.12
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr12Te17
_chemical_formula_sum   'Zr36 Te51'
_cell_volume   2222.71
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.37  0.5  1.0
  Zr  Zr1  9  0.08  0.16  0.06  1.0
  Zr  Zr2  9  0.09  0.54  0.11  1.0
  Te  Te3  18  0.08  0.02  0.49  1.0
  Te  Te4  9  0.05  0.09  0.02  1.0
  Te  Te5  9  0.07  0.03  0.17  1.0
  Te  Te6  9  0.21  0.42  0.36  1.0
  Te  Te7  3  0.0  0.0  0.0  1.0
  Te  Te8  3  0.0  0.0  0.63  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te Te 0 11 - o o 0 19 - o o 0 3 o o + 0 8 o o o 0 21 o o o 0 7 o o o 0 9 o o + 0 5 o o + 1 4 o o - 1 21 o o - 1 9 o o o 1 6 o o o 1 3 + o o 1 10 + o o 1 7 + o o 1 19 o o o 2 23 o o o 2 16 o o o 2 14 o - o 2 4 o o o 2 5 o - o 2 10 o - o 2 11 o o o 3 27 o o o 3 5 o o o 3 10 o o o 4 10 o - o 4 21 o o o 4 9 o o + 4 8 o o o 4 14 o - o 4 6 o o + 5 21 o o - 5 9 o o o 5 6 o + o 5 11 o + o 5 14 o o o 6 25 o o o 6 11 o o o 7 19 - o o 7 12 o o o 7 22 o o o 7 10 o o o 7 11 - o o 8 24 o o o 8 10 o - o 8 11 - o o 9 17 o o o 9 13 o o o 9 21 o o - 10 19 - o o 10 14 o o o 11 14 o - o 11 19 o o o 12 16 o o o 12 21 o o o 12 26 o o o 13 23 o o o 13 19 o o o 13 26 o o o 14 22 o o o 14 17 o o o 15 28 o o o 15 25 - o o 15 24 o o - 15 20 o o o 15 18 o o o 16 21 o o o 16 26 o o o 17 22 o o o 17 26 o o o 18 28 o o o 18 24 o o - 18 27 o - o 18 20 o o o 19 23 o o o 20 28 o o o 20 25 - o o 20 27 o - o 22 26 o o o 23 26 o o o 24 28 o o + 25 28 + o o 27 28 o + o 