The crystal structure described by SrZrO3 crystallizes in the cubic P2_13 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Zr(2)O6 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(2)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_SrZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.397
_cell_length_b   8.397
_cell_length_c   8.397
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   592.000
_cell_formula_units_Z   8
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
  Sr  Sr0  1  0.755  0.745  0.255  1.0
  Sr  Sr1  1  0.231  0.769  0.269  1.0
  Sr  Sr2  1  0.269  0.231  0.769  1.0
  Sr  Sr3  1  0.745  0.255  0.755  1.0
  Sr  Sr4  1  0.769  0.269  0.231  1.0
  Sr  Sr5  1  0.731  0.731  0.731  1.0
  Sr  Sr6  1  0.245  0.245  0.245  1.0
  Sr  Sr7  1  0.255  0.755  0.745  1.0
  Zr  Zr8  1  0.497  0.997  0.503  1.0
  Zr  Zr9  1  0.997  0.503  0.497  1.0
  Zr  Zr10  1  0.003  0.003  0.003  1.0
  Zr  Zr11  1  0.006  0.506  0.994  1.0
  Zr  Zr12  1  0.503  0.497  0.997  1.0
  Zr  Zr13  1  0.994  0.006  0.506  1.0
  Zr  Zr14  1  0.494  0.494  0.494  1.0
  Zr  Zr15  1  0.506  0.994  0.006  1.0
  O  O16  1  0.489  0.744  0.512  1.0
  O  O17  1  0.512  0.489  0.744  1.0
  O  O18  1  0.979  0.256  0.491  1.0
  O  O19  1  0.244  0.509  0.479  1.0
  O  O20  1  0.756  0.009  0.021  1.0
  O  O21  1  0.744  0.991  0.521  1.0
  O  O22  1  0.744  0.512  0.489  1.0
  O  O23  1  0.256  0.012  0.011  1.0
  O  O24  1  0.509  0.479  0.244  1.0
  O  O25  1  0.989  0.756  0.488  1.0
  O  O26  1  0.991  0.521  0.744  1.0
  O  O27  1  0.479  0.244  0.509  1.0
  O  O28  1  0.011  0.256  0.012  1.0
  O  O29  1  0.488  0.989  0.756  1.0
  O  O30  1  0.491  0.979  0.256  1.0
  O  O31  1  0.021  0.756  0.009  1.0
  O  O32  1  0.521  0.744  0.991  1.0
  O  O33  1  0.009  0.021  0.756  1.0
  O  O34  1  0.244  0.988  0.511  1.0
  O  O35  1  0.012  0.011  0.256  1.0
  O  O36  1  0.256  0.491  0.979  1.0
  O  O37  1  0.988  0.511  0.244  1.0
  O  O38  1  0.511  0.244  0.988  1.0
  O  O39  1  0.756  0.488  0.989  1.0
[/CIF]
.
The crystal structure described by SrZrO3 crystallizes in the cubic P2_13 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Zr(2)O6 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(2)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom. is represented by the CIF card [CIF]
data_SrZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.397
_cell_length_b   8.397
_cell_length_c   8.397
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   592.000
_cell_formula_units_Z   8
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
  Sr  Sr0  1  0.755  0.745  0.255  1.0
  Sr  Sr1  1  0.231  0.769  0.269  1.0
  Sr  Sr2  1  0.269  0.231  0.769  1.0
  Sr  Sr3  1  0.745  0.255  0.755  1.0
  Sr  Sr4  1  0.769  0.269  0.231  1.0
  Sr  Sr5  1  0.731  0.731  0.731  1.0
  Sr  Sr6  1  0.245  0.245  0.245  1.0
  Sr  Sr7  1  0.255  0.755  0.745  1.0
  Zr  Zr8  1  0.497  0.997  0.503  1.0
  Zr  Zr9  1  0.997  0.503  0.497  1.0
  Zr  Zr10  1  0.003  0.003  0.003  1.0
  Zr  Zr11  1  0.006  0.506  0.994  1.0
  Zr  Zr12  1  0.503  0.497  0.997  1.0
  Zr  Zr13  1  0.994  0.006  0.506  1.0
  Zr  Zr14  1  0.494  0.494  0.494  1.0
  Zr  Zr15  1  0.506  0.994  0.006  1.0
  O  O16  1  0.489  0.744  0.512  1.0
  O  O17  1  0.512  0.489  0.744  1.0
  O  O18  1  0.979  0.256  0.491  1.0
  O  O19  1  0.244  0.509  0.479  1.0
  O  O20  1  0.756  0.009  0.021  1.0
  O  O21  1  0.744  0.991  0.521  1.0
  O  O22  1  0.744  0.512  0.489  1.0
  O  O23  1  0.256  0.012  0.011  1.0
  O  O24  1  0.509  0.479  0.244  1.0
  O  O25  1  0.989  0.756  0.488  1.0
  O  O26  1  0.991  0.521  0.744  1.0
  O  O27  1  0.479  0.244  0.509  1.0
  O  O28  1  0.011  0.256  0.012  1.0
  O  O29  1  0.488  0.989  0.756  1.0
  O  O30  1  0.491  0.979  0.256  1.0
  O  O31  1  0.021  0.756  0.009  1.0
  O  O32  1  0.521  0.744  0.991  1.0
  O  O33  1  0.009  0.021  0.756  1.0
  O  O34  1  0.244  0.988  0.511  1.0
  O  O35  1  0.012  0.011  0.256  1.0
  O  O36  1  0.256  0.491  0.979  1.0
  O  O37  1  0.988  0.511  0.244  1.0
  O  O38  1  0.511  0.244  0.988  1.0
  O  O39  1  0.756  0.488  0.989  1.0
[/CIF]
.