The compound described by Sr4CaCr2(SO3)2 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(2), two equivalent O(2), and two equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), and four equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(4), and four equivalent O(6) atoms. Ca(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing CaS4 tetrahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CrO5 square pyramids. In the second Cr site, Cr(2) is bonded to one O(6), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing CrO5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Ca(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Sr(2) and two equivalent Ca(1) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(1)Sr4Cr2 octahedra, corners with two equivalent O(6)Sr5Cr octahedra, corners with four equivalent O(5)Sr5Cr octahedra, edges with two equivalent O(1)Sr4Cr2 octahedra, faces with two equivalent O(5)Sr5Cr octahedra, and faces with four equivalent O(3)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 16-55°. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Cr(2) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(2)Sr4Cr2 octahedra, corners with two equivalent O(5)Sr5Cr octahedra, corners with four equivalent O(6)Sr5Cr octahedra, edges with two equivalent O(2)Sr4Cr2 octahedra, faces with two equivalent O(6)Sr5Cr octahedra, and faces with four equivalent O(4)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(3)Sr4Cr2 octahedra, corners with two equivalent O(6)Sr5Cr octahedra, corners with four equivalent O(5)Sr5Cr octahedra, edges with two equivalent O(3)Sr4Cr2 octahedra, faces with two equivalent O(5)Sr5Cr octahedra, and faces with four equivalent O(1)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 15-55°. In the fourth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Cr(2) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(4)Sr4Cr2 octahedra, corners with two equivalent O(5)Sr5Cr octahedra, corners with four equivalent O(6)Sr5Cr octahedra, edges with two equivalent O(4)Sr4Cr2 octahedra, faces with two equivalent O(6)Sr5Cr octahedra, and faces with four equivalent O(2)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the fifth O site, O(5) is bonded to one Sr(4), four equivalent Sr(3), and one Cr(1) atom to form distorted OSr5Cr octahedra that share corners with two equivalent O(2)Sr4Cr2 octahedra, corners with two equivalent O(4)Sr4Cr2 octahedra, corners with four equivalent O(1)Sr4Cr2 octahedra, corners with four equivalent O(3)Sr4Cr2 octahedra, corners with four equivalent O(5)Sr5Cr octahedra, edges with four equivalent O(5)Sr5Cr octahedra, edges with four equivalent O(6)Sr5Cr octahedra, faces with two equivalent O(1)Sr4Cr2 octahedra, and faces with two equivalent O(3)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. In the sixth O site, O(6) is bonded to one Sr(3), four equivalent Sr(4), and one Cr(2) atom to form distorted OSr5Cr octahedra that share corners with two equivalent O(1)Sr4Cr2 octahedra, corners with two equivalent O(3)Sr4Cr2 octahedra, corners with four equivalent O(2)Sr4Cr2 octahedra, corners with four equivalent O(4)Sr4Cr2 octahedra, corners with four equivalent O(6)Sr5Cr octahedra, edges with four equivalent O(5)Sr5Cr octahedra, edges with four equivalent O(6)Sr5Cr octahedra, faces with two equivalent O(2)Sr4Cr2 octahedra, and faces with two equivalent O(4)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. is represented by the CIF file [CIF]
data_Sr4CaCr2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.969
_cell_length_b   3.971
_cell_length_c   16.552
_cell_angle_alpha   90.005
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.877
_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
  Ca  Ca0  1  0.750  0.750  0.000  1.0
  Cr  Cr1  1  0.750  0.250  0.682  1.0
  Cr  Cr2  1  0.250  0.750  0.318  1.0
  O  O3  1  0.250  0.250  0.699  1.0
  O  O4  1  0.250  0.250  0.303  1.0
  O  O5  1  0.750  0.750  0.697  1.0
  O  O6  1  0.750  0.750  0.300  1.0
  O  O7  1  0.750  0.250  0.566  1.0
  O  O8  1  0.250  0.750  0.434  1.0
  S  S9  1  0.750  0.250  0.887  1.0
  S  S10  1  0.250  0.750  0.113  1.0
  Sr  Sr11  1  0.250  0.750  0.795  1.0
  Sr  Sr12  1  0.750  0.250  0.205  1.0
  Sr  Sr13  1  0.250  0.750  0.582  1.0
  Sr  Sr14  1  0.750  0.250  0.418  1.0
[/CIF]
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The compound described by Sr4CaCr2(SO3)2 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(2), two equivalent O(2), and two equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), and four equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(4), and four equivalent O(6) atoms. Ca(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing CaS4 tetrahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CrO5 square pyramids. In the second Cr site, Cr(2) is bonded to one O(6), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing CrO5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Ca(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Sr(2) and two equivalent Ca(1) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(1)Sr4Cr2 octahedra, corners with two equivalent O(6)Sr5Cr octahedra, corners with four equivalent O(5)Sr5Cr octahedra, edges with two equivalent O(1)Sr4Cr2 octahedra, faces with two equivalent O(5)Sr5Cr octahedra, and faces with four equivalent O(3)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 16-55°. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Cr(2) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(2)Sr4Cr2 octahedra, corners with two equivalent O(5)Sr5Cr octahedra, corners with four equivalent O(6)Sr5Cr octahedra, edges with two equivalent O(2)Sr4Cr2 octahedra, faces with two equivalent O(6)Sr5Cr octahedra, and faces with four equivalent O(4)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(3)Sr4Cr2 octahedra, corners with two equivalent O(6)Sr5Cr octahedra, corners with four equivalent O(5)Sr5Cr octahedra, edges with two equivalent O(3)Sr4Cr2 octahedra, faces with two equivalent O(5)Sr5Cr octahedra, and faces with four equivalent O(1)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 15-55°. In the fourth O site, O(4) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Cr(2) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(4)Sr4Cr2 octahedra, corners with two equivalent O(5)Sr5Cr octahedra, corners with four equivalent O(6)Sr5Cr octahedra, edges with two equivalent O(4)Sr4Cr2 octahedra, faces with two equivalent O(6)Sr5Cr octahedra, and faces with four equivalent O(2)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the fifth O site, O(5) is bonded to one Sr(4), four equivalent Sr(3), and one Cr(1) atom to form distorted OSr5Cr octahedra that share corners with two equivalent O(2)Sr4Cr2 octahedra, corners with two equivalent O(4)Sr4Cr2 octahedra, corners with four equivalent O(1)Sr4Cr2 octahedra, corners with four equivalent O(3)Sr4Cr2 octahedra, corners with four equivalent O(5)Sr5Cr octahedra, edges with four equivalent O(5)Sr5Cr octahedra, edges with four equivalent O(6)Sr5Cr octahedra, faces with two equivalent O(1)Sr4Cr2 octahedra, and faces with two equivalent O(3)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. In the sixth O site, O(6) is bonded to one Sr(3), four equivalent Sr(4), and one Cr(2) atom to form distorted OSr5Cr octahedra that share corners with two equivalent O(1)Sr4Cr2 octahedra, corners with two equivalent O(3)Sr4Cr2 octahedra, corners with four equivalent O(2)Sr4Cr2 octahedra, corners with four equivalent O(4)Sr4Cr2 octahedra, corners with four equivalent O(6)Sr5Cr octahedra, edges with four equivalent O(5)Sr5Cr octahedra, edges with four equivalent O(6)Sr5Cr octahedra, faces with two equivalent O(2)Sr4Cr2 octahedra, and faces with two equivalent O(4)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 11-55°. is represented by the CIF file [CIF]
data_Sr4CaCr2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.969
_cell_length_b   3.971
_cell_length_c   16.552
_cell_angle_alpha   90.005
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.877
_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
  Ca  Ca0  1  0.750  0.750  0.000  1.0
  Cr  Cr1  1  0.750  0.250  0.682  1.0
  Cr  Cr2  1  0.250  0.750  0.318  1.0
  O  O3  1  0.250  0.250  0.699  1.0
  O  O4  1  0.250  0.250  0.303  1.0
  O  O5  1  0.750  0.750  0.697  1.0
  O  O6  1  0.750  0.750  0.300  1.0
  O  O7  1  0.750  0.250  0.566  1.0
  O  O8  1  0.250  0.750  0.434  1.0
  S  S9  1  0.750  0.250  0.887  1.0
  S  S10  1  0.250  0.750  0.113  1.0
  Sr  Sr11  1  0.250  0.750  0.795  1.0
  Sr  Sr12  1  0.750  0.250  0.205  1.0
  Sr  Sr13  1  0.250  0.750  0.582  1.0
  Sr  Sr14  1  0.750  0.250  0.418  1.0
[/CIF]
.