The compound described by Sr3Ca(CuO3)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Sr(3)O7 pentagonal bipyramids, corners with four equivalent Ca(1)O7 pentagonal bipyramids, edges with two equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(3)O7 pentagonal bipyramids, edges with three equivalent Sr(2)O7 pentagonal bipyramids, and faces with two equivalent Ca(1)O7 pentagonal bipyramids. In the second Sr site, Sr(2) is bonded to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Ca(1)O7 pentagonal bipyramids, corners with four equivalent Sr(3)O7 pentagonal bipyramids, edges with two equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, edges with three equivalent Sr(1)O7 pentagonal bipyramids, and faces with two equivalent Sr(3)O7 pentagonal bipyramids. In the third Sr site, Sr(3) is bonded to one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Sr(1)O7 pentagonal bipyramids, corners with four equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(3)O7 pentagonal bipyramids, edges with three equivalent Ca(1)O7 pentagonal bipyramids, and faces with two equivalent Sr(2)O7 pentagonal bipyramids. Ca(1) is bonded to one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Sr(2)O7 pentagonal bipyramids, corners with four equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, edges with three equivalent Sr(3)O7 pentagonal bipyramids, and faces with two equivalent Sr(1)O7 pentagonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(2), one O(4), and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Cu(2) atom to form OSr5Cu octahedra that share  a cornercorner with one O(3)Sr3Ca2Cu octahedra,  a cornercorner with one O(5)Sr3CaCu2 octahedra, corners with four equivalent O(2)Sr4CaCu octahedra, corners with five equivalent O(6)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(5)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Ca(1), and one Cu(1) atom to form OSr4CaCu octahedra that share  a cornercorner with one O(4)Sr3Ca2Cu octahedra,  a cornercorner with one O(6)Sr3CaCu2 octahedra, corners with four equivalent O(1)Sr5Cu octahedra, corners with five equivalent O(5)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(6)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Ca(1), and one Cu(2) atom to form OSr3Ca2Cu octahedra that share  a cornercorner with one O(5)Sr3CaCu2 octahedra,  a cornercorner with one O(1)Sr5Cu octahedra, corners with four equivalent O(4)Sr3Ca2Cu octahedra, corners with five equivalent O(6)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(5)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Ca(1), and one Cu(1) atom to form OSr3Ca2Cu octahedra that share  a cornercorner with one O(6)Sr3CaCu2 octahedra,  a cornercorner with one O(2)Sr4CaCu octahedra, corners with four equivalent O(3)Sr3Ca2Cu octahedra, corners with five equivalent O(5)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(6)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Cu(2) atoms to form OSr3CaCu2 octahedra that share  a cornercorner with one O(3)Sr3Ca2Cu octahedra,  a cornercorner with one O(1)Sr5Cu octahedra, corners with two equivalent O(5)Sr3CaCu2 octahedra, corners with five equivalent O(4)Sr3Ca2Cu octahedra, corners with five equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(6)Sr3CaCu2 octahedra, faces with two equivalent O(3)Sr3Ca2Cu octahedra, and faces with two equivalent O(1)Sr5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the sixth O site, O(6) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Cu(1) atoms to form OSr3CaCu2 octahedra that share  a cornercorner with one O(4)Sr3Ca2Cu octahedra,  a cornercorner with one O(2)Sr4CaCu octahedra, corners with two equivalent O(6)Sr3CaCu2 octahedra, corners with five equivalent O(3)Sr3Ca2Cu octahedra, corners with five equivalent O(1)Sr5Cu octahedra, edges with two equivalent O(5)Sr3CaCu2 octahedra, faces with two equivalent O(4)Sr3Ca2Cu octahedra, and faces with two equivalent O(2)Sr4CaCu octahedra. The corner-sharing octahedral tilt angles range from 3-62°. is represented by the CIF file [CIF]
data_Sr3Ca(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.805
_cell_length_b   6.805
_cell_length_c   6.967
_cell_angle_alpha   75.183
_cell_angle_beta   75.183
_cell_angle_gamma   33.629
_symmetry_Int_Tables_number   1
_cell_volume   172.192
_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
  Sr  Sr0  1  0.147  0.147  0.676  1.0
  Sr  Sr1  1  0.852  0.852  0.827  1.0
  Sr  Sr2  1  0.852  0.852  0.322  1.0
  Ca  Ca3  1  0.146  0.146  0.177  1.0
  Cu  Cu4  1  0.499  0.499  0.006  1.0
  Cu  Cu5  1  0.501  0.501  0.494  1.0
  O  O6  1  0.345  0.345  0.578  1.0
  O  O7  1  0.340  0.340  0.080  1.0
  O  O8  1  0.655  0.655  0.412  1.0
  O  O9  1  0.655  0.655  0.933  1.0
  O  O10  1  0.004  0.004  0.491  1.0
  O  O11  1  0.003  0.003  0.006  1.0
[/CIF]
.
The compound described by Sr3Ca(CuO3)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Sr(3)O7 pentagonal bipyramids, corners with four equivalent Ca(1)O7 pentagonal bipyramids, edges with two equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(3)O7 pentagonal bipyramids, edges with three equivalent Sr(2)O7 pentagonal bipyramids, and faces with two equivalent Ca(1)O7 pentagonal bipyramids. In the second Sr site, Sr(2) is bonded to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Ca(1)O7 pentagonal bipyramids, corners with four equivalent Sr(3)O7 pentagonal bipyramids, edges with two equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, edges with three equivalent Sr(1)O7 pentagonal bipyramids, and faces with two equivalent Sr(3)O7 pentagonal bipyramids. In the third Sr site, Sr(3) is bonded to one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Sr(1)O7 pentagonal bipyramids, corners with four equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(3)O7 pentagonal bipyramids, edges with three equivalent Ca(1)O7 pentagonal bipyramids, and faces with two equivalent Sr(2)O7 pentagonal bipyramids. Ca(1) is bonded to one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Sr(2)O7 pentagonal bipyramids, corners with four equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, edges with three equivalent Sr(3)O7 pentagonal bipyramids, and faces with two equivalent Sr(1)O7 pentagonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(2), one O(4), and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Cu(2) atom to form OSr5Cu octahedra that share  a cornercorner with one O(3)Sr3Ca2Cu octahedra,  a cornercorner with one O(5)Sr3CaCu2 octahedra, corners with four equivalent O(2)Sr4CaCu octahedra, corners with five equivalent O(6)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(5)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Ca(1), and one Cu(1) atom to form OSr4CaCu octahedra that share  a cornercorner with one O(4)Sr3Ca2Cu octahedra,  a cornercorner with one O(6)Sr3CaCu2 octahedra, corners with four equivalent O(1)Sr5Cu octahedra, corners with five equivalent O(5)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(6)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Ca(1), and one Cu(2) atom to form OSr3Ca2Cu octahedra that share  a cornercorner with one O(5)Sr3CaCu2 octahedra,  a cornercorner with one O(1)Sr5Cu octahedra, corners with four equivalent O(4)Sr3Ca2Cu octahedra, corners with five equivalent O(6)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(5)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Ca(1), and one Cu(1) atom to form OSr3Ca2Cu octahedra that share  a cornercorner with one O(6)Sr3CaCu2 octahedra,  a cornercorner with one O(2)Sr4CaCu octahedra, corners with four equivalent O(3)Sr3Ca2Cu octahedra, corners with five equivalent O(5)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(6)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Cu(2) atoms to form OSr3CaCu2 octahedra that share  a cornercorner with one O(3)Sr3Ca2Cu octahedra,  a cornercorner with one O(1)Sr5Cu octahedra, corners with two equivalent O(5)Sr3CaCu2 octahedra, corners with five equivalent O(4)Sr3Ca2Cu octahedra, corners with five equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(6)Sr3CaCu2 octahedra, faces with two equivalent O(3)Sr3Ca2Cu octahedra, and faces with two equivalent O(1)Sr5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the sixth O site, O(6) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Cu(1) atoms to form OSr3CaCu2 octahedra that share  a cornercorner with one O(4)Sr3Ca2Cu octahedra,  a cornercorner with one O(2)Sr4CaCu octahedra, corners with two equivalent O(6)Sr3CaCu2 octahedra, corners with five equivalent O(3)Sr3Ca2Cu octahedra, corners with five equivalent O(1)Sr5Cu octahedra, edges with two equivalent O(5)Sr3CaCu2 octahedra, faces with two equivalent O(4)Sr3Ca2Cu octahedra, and faces with two equivalent O(2)Sr4CaCu octahedra. The corner-sharing octahedral tilt angles range from 3-62°. is represented by the CIF file [CIF]
data_Sr3Ca(CuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.805
_cell_length_b   6.805
_cell_length_c   6.967
_cell_angle_alpha   75.183
_cell_angle_beta   75.183
_cell_angle_gamma   33.629
_symmetry_Int_Tables_number   1
_cell_volume   172.192
_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
  Sr  Sr0  1  0.147  0.147  0.676  1.0
  Sr  Sr1  1  0.852  0.852  0.827  1.0
  Sr  Sr2  1  0.852  0.852  0.322  1.0
  Ca  Ca3  1  0.146  0.146  0.177  1.0
  Cu  Cu4  1  0.499  0.499  0.006  1.0
  Cu  Cu5  1  0.501  0.501  0.494  1.0
  O  O6  1  0.345  0.345  0.578  1.0
  O  O7  1  0.340  0.340  0.080  1.0
  O  O8  1  0.655  0.655  0.412  1.0
  O  O9  1  0.655  0.655  0.933  1.0
  O  O10  1  0.004  0.004  0.491  1.0
  O  O11  1  0.003  0.003  0.006  1.0
[/CIF]
.