data_CaZnSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   5.44
_cell_angle_alpha   94.2
_cell_angle_beta   94.2
_cell_angle_gamma   144.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnSiO5
_chemical_formula_sum   'Ca2 Zn2 Si2 O10'
_cell_volume   219.48
_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
  Ca  Ca0  1  0.12  0.82  0.65  1.0
  Ca  Ca1  1  0.46  0.18  0.28  1.0
  Zn  Zn2  1  0.23  0.91  0.26  1.0
  Zn  Zn3  1  0.89  0.09  0.62  1.0
  Si  Si4  1  0.88  0.77  0.7  1.0
  Si  Si5  1  0.54  0.23  0.06  1.0
  O  O6  1  0.23  0.57  0.76  1.0
  O  O7  1  0.57  0.43  0.4  1.0
  O  O8  1  0.67  0.36  0.84  1.0
  O  O9  1  0.33  0.64  0.2  1.0
  O  O10  1  0.78  0.65  0.81  1.0
  O  O11  1  0.12  0.35  0.44  1.0
  O  O12  1  0.07  0.4  0.28  1.0
  O  O13  1  0.72  0.6  0.64  1.0
  O  O14  1  0.54  0.23  0.36  1.0
  O  O15  1  0.88  0.77  0.99  1.0

data_CaZnSiO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   5.44
_cell_length_c   8.5
_cell_angle_alpha   85.8
_cell_angle_beta   72.43
_cell_angle_gamma   75.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnSiO5
_chemical_formula_sum   'Ca2 Zn2 Si2 O10'
_cell_volume   219.48
_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
  Ca  Ca0  1  0.18  0.65  0.69  1.0
  Ca  Ca1  1  0.82  0.28  0.72  1.0
  Zn  Zn2  1  0.09  0.26  0.68  1.0
  Zn  Zn3  1  0.91  0.62  0.2  1.0
  Si  Si4  1  0.23  0.7  0.88  1.0
  Si  Si5  1  0.77  0.06  0.69  1.0
  O  O6  1  0.23  0.99  0.89  1.0
  O  O7  1  0.35  0.81  0.87  1.0
  O  O8  1  0.36  0.2  0.31  1.0
  O  O9  1  0.4  0.64  0.88  1.0
  O  O10  1  0.43  0.76  0.34  1.0
  O  O11  1  0.57  0.4  0.87  1.0
  O  O12  1  0.6  0.28  0.33  1.0
  O  O13  1  0.64  0.84  0.69  1.0
  O  O14  1  0.65  0.44  0.23  1.0
  O  O15  1  0.77  0.36  0.68  1.0

Ca Ca Zn Zn Si Si O O O O O O O O O O
Ca Ca Zn Zn Si Si O O O O O O O O O O 0 13 - o o 0 4 - o o 1 14 o o o 1 2 o - o 1 5 o o o 1 7 o o o 3 11 + o o 3 6 + o o 4 13 o o o 4 10 o o o 5 14 o o o 5 8 o o - 6 11 o o o 6 9 o o + 7 14 o o o 7 13 o o o 8 10 o o o 9 12 o o o 10 13 o o o 10 15 o o o 11 12 o o o 
CaZnSiO5 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaZnSiO5 cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to one Si(1) and one O(1) atom. The Ca(1)-Si(1) bond length is 1.75 Å. The Ca(1)-O(1) bond length is 2.97 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Zn(1), one Si(2), one O(2), and one O(9) atom. The Ca(2)-Zn(1) bond length is 1.31 Å. The Ca(2)-Si(2) bond length is 1.35 Å. The Ca(2)-O(2) bond length is 1.54 Å. The Ca(2)-O(9) bond length is 0.52 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 1-coordinate geometry to one Ca(2) and one O(10) atom. The Zn(1)-O(10) bond length is 2.34 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one O(1) and one O(6) atom. The Zn(2)-O(1) bond length is 2.35 Å. The Zn(2)-O(6) bond length is 1.80 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one Ca(1), one O(10), one O(5), and one O(8) atom. The Si(1)-O(10) bond length is 1.60 Å. The Si(1)-O(5) bond length is 0.93 Å. The Si(1)-O(8) bond length is 0.81 Å. In the second Si site, Si(2) is bonded in a distorted linear geometry to one Ca(2) and one O(3) atom. The Si(2)-O(3) bond length is 1.50 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zn(2), and one O(6) atom. The O(1)-O(6) bond length is 1.95 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Si(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(7) atom. The O(4)-O(7) bond length is 1.45 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Si(1) and one O(10) atom. The O(5)-O(10) bond length is 1.04 Å. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Zn(2), one O(1), and one O(7) atom. The O(6)-O(7) bond length is 1.21 Å. In the seventh O site, O(7) is bonded in a water-like geometry to one O(4) and one O(6) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Si(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Ca(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Zn(1), one Si(1), and one O(5) atom.