data_ZrTe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04
_cell_length_b   10.04
_cell_length_c   10.04
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe3O8
_chemical_formula_sum   'Zr4 Te12 O32'
_cell_volume   779.41
_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
  Zr  Zr0  1  0.9  0.1  0.9  1.0
  Zr  Zr1  1  0.1  0.9  0.9  1.0
  Zr  Zr2  1  0.9  0.9  0.1  1.0
  Zr  Zr3  1  0.9  0.9  0.9  1.0
  Te  Te4  1  0.0  0.9  0.4  1.0
  Te  Te5  1  0.2  0.8  0.9  1.0
  Te  Te6  1  0.9  0.4  0.0  1.0
  Te  Te7  1  0.4  0.0  0.9  1.0
  Te  Te8  1  0.9  0.2  0.8  1.0
  Te  Te9  1  0.8  0.9  0.2  1.0
  Te  Te10  1  0.8  0.9  0.4  1.0
  Te  Te11  1  0.6  0.0  0.9  1.0
  Te  Te12  1  0.9  0.4  0.8  1.0
  Te  Te13  1  0.4  0.8  0.9  1.0
  Te  Te14  1  0.9  0.6  0.0  1.0
  Te  Te15  1  0.0  0.9  0.6  1.0
  O  O16  1  0.73  0.65  0.59  1.0
  O  O17  1  0.27  0.15  0.59  1.0
  O  O18  1  0.06  0.65  0.01  1.0
  O  O19  1  0.15  0.01  0.53  1.0
  O  O20  1  0.01  0.53  0.15  1.0
  O  O21  1  0.59  0.73  0.65  1.0
  O  O22  1  0.15  0.59  0.27  1.0
  O  O23  1  0.01  0.06  0.65  1.0
  O  O24  1  0.65  0.59  0.73  1.0
  O  O25  1  0.59  0.27  0.15  1.0
  O  O26  1  0.65  0.01  0.06  1.0
  O  O27  1  0.53  0.15  0.01  1.0
  O  O28  1  0.06  0.15  0.21  1.0
  O  O29  1  0.53  0.65  0.21  1.0
  O  O30  1  0.73  0.15  0.79  1.0
  O  O31  1  0.65  0.79  0.27  1.0
  O  O32  1  0.98  0.98  0.98  1.0
  O  O33  1  0.82  0.98  0.02  1.0
  O  O34  1  0.02  0.82  0.98  1.0
  O  O35  1  0.98  0.02  0.82  1.0
  O  O36  1  0.82  0.82  0.82  1.0
  O  O37  1  0.78  0.02  0.98  1.0
  O  O38  1  0.98  0.78  0.02  1.0
  O  O39  1  0.02  0.98  0.78  1.0
  O  O40  1  0.27  0.65  0.79  1.0
  O  O41  1  0.15  0.79  0.73  1.0
  O  O42  1  0.21  0.53  0.65  1.0
  O  O43  1  0.15  0.21  0.06  1.0
  O  O44  1  0.79  0.73  0.15  1.0
  O  O45  1  0.65  0.21  0.53  1.0
  O  O46  1  0.21  0.06  0.15  1.0
  O  O47  1  0.79  0.27  0.65  1.0

data_ZrTe3O8
_symmetry_space_group_name_H-M   R3
_cell_length_a   16.4
_cell_length_b   16.4
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ZrTe3O8
_chemical_formula_sum   'Zr12 Te36 O96'
_cell_volume   2338.22
_cell_formula_units_Z   12
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+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  9  0.14  0.07  0.97  1.0
  Zr  Zr1  3  0.0  0.0  0.9  1.0
  Te  Te2  9  0.04  0.47  0.37  1.0
  Te  Te3  9  0.07  0.83  0.83  1.0
  Te  Te4  9  0.13  0.76  0.76  1.0
  Te  Te5  9  0.17  0.43  0.63  1.0
  O  O6  9  0.01  0.08  0.14  1.0
  O  O7  9  0.03  0.44  0.23  1.0
  O  O8  9  0.04  0.12  0.94  1.0
  O  O9  9  0.05  0.91  0.93  1.0
  O  O10  9  0.07  0.25  0.46  1.0
  O  O11  9  0.07  0.51  0.57  1.0
  O  O12  9  0.08  0.07  0.66  1.0
  O  O13  9  0.11  0.74  0.9  1.0
  O  O14  9  0.15  0.74  0.0  1.0
  O  O15  9  0.18  0.77  0.56  1.0
  O  O16  3  0.0  0.0  0.82  1.0
  O  O17  3  0.0  0.0  0.98  1.0

Zr Zr Zr Zr Te Te Te Te Te Te Te Te Te Te Te Te O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Zr Zr Zr Zr Te Te Te Te Te Te Te Te Te Te Te Te O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 37 o o o 0 30 o o o 0 8 o o o 0 35 o o o 0 32 o - o 0 43 + o + 1 34 o o o 1 39 o o o 1 32 - o o 1 41 o o o 1 5 o o o 1 46 o + + 2 44 o o o 2 33 o o o 2 9 o o o 2 38 o o o 2 32 o o - 2 28 + + o 3 36 o o o 3 32 o o o 4 19 o + o 5 41 o o o 6 20 + o o 7 27 o o + 8 30 o o o 9 44 o o o 10 31 o o o 11 26 o o + 11 37 o o o 12 47 o o o 13 40 o o o 14 38 o o o 14 18 + o o 15 23 o + o 15 39 o o o 16 24 o o o 16 36 o o o 16 21 o o o 17 19 o o o 18 38 - o o 20 22 o o o 21 24 o o o 21 36 o o o 23 39 o - o 24 36 o o o 25 27 o o o 26 37 o o - 28 33 - - o 28 46 o o o 28 32 - - - 28 43 o o o 29 31 o o o 32 43 + + + 32 46 + + + 33 37 o + - 34 38 - o + 34 46 o + + 35 39 + - o 35 43 + o + 40 42 o o o 43 46 o o o 45 47 o o o 
ZrTe3O8 crystallizes in the trigonal R3 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Te(2), one O(10), one O(12), one O(5), one O(7), and one O(9) atom. The Zr(1)-Te(2) bond length is 1.64 Å. The Zr(1)-O(10) bond length is 1.55 Å. The Zr(1)-O(12) bond length is 1.80 Å. The Zr(1)-O(5) bond length is 2.13 Å. The Zr(1)-O(7) bond length is 1.96 Å. The Zr(1)-O(9) bond length is 1.92 Å. In the second Zr site, Zr(2) is bonded in a linear geometry to one O(11), one O(9), and three equivalent O(10) atoms. The Zr(2)-O(11) bond length is 0.81 Å. The Zr(2)-O(9) bond length is 0.81 Å. All Zr(2)-O(10) bond lengths are 1.80 Å. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to one O(4) and one O(7) atom. The Te(1)-O(4) bond length is 1.37 Å. The Te(1)-O(7) bond length is 2.16 Å. In the second Te site, Te(2) is bonded in a 2-coordinate geometry to one Zr(1), one O(7), and one O(8) atom. The Te(2)-O(7) bond length is 1.53 Å. The Te(2)-O(8) bond length is 1.99 Å. In the third Te site, Te(3) is bonded in a distorted single-bond geometry to one O(8) atom. The Te(3)-O(8) bond length is 1.37 Å. In the fourth Te site, Te(4) is bonded in a 2-coordinate geometry to one O(12), one O(3), one O(4), and one O(7) atom. The Te(4)-O(12) bond length is 1.62 Å. The Te(4)-O(3) bond length is 1.53 Å. The Te(4)-O(4) bond length is 1.99 Å. The Te(4)-O(7) bond length is 2.45 Å. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a single-bond geometry to one Zr(2) and three equivalent Zr(1) atoms. In the second O site, O(10) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one O(12) atom. The O(10)-O(12) bond length is 0.79 Å. In the third O site, O(11) is bonded in a single-bond geometry to one Zr(2) and three equivalent O(1) atoms. All O(11)-O(1) bond lengths are 2.01 Å. In the fourth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Te(4), and one O(10) atom. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to one O(11) and two equivalent O(1) atoms. Both O(1)-O(1) bond lengths are 2.07 Å. In the sixth O site, O(2) is bonded in a single-bond geometry to one O(4) atom. The O(2)-O(4) bond length is 1.29 Å. In the seventh O site, O(3) is bonded in a distorted single-bond geometry to one Te(4) atom. In the eighth O site, O(4) is bonded in a distorted single-bond geometry to one Te(1), one Te(4), and one O(2) atom. In the ninth O site, O(5) is bonded in a single-bond geometry to one Zr(1) atom. In the tenth O site, O(6) is bonded in a single-bond geometry to one O(8) atom. The O(6)-O(8) bond length is 1.29 Å. In the eleventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(1), one Te(1), one Te(2), and one Te(4) atom. In the twelfth O site, O(8) is bonded in a distorted single-bond geometry to one Te(2), one Te(3), and one O(6) atom.