The material described by Sr4CaMn2Cu3(SO)4 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one Cu(2), one Cu(3), one S(1), two equivalent S(3), two equivalent S(4), and one O(4) atom. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one S(3), one S(4), one O(1), one O(2), one O(3), and one O(4) atom. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), one O(1), one O(2), and one O(3) atom. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one Cu(2), two equivalent S(1), two equivalent S(2), one O(1), one O(2), and one O(3) atom. Ca(1) is bonded in a 4-coordinate geometry to one S(3), one S(4), one O(1), one O(2), one O(3), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(2), one O(1), one O(2), one O(3), and one O(4) atom to form distorted corner-sharing MnSO4 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one S(1), one O(1), one O(2), one O(3), and one O(4) atom to form distorted corner-sharing MnSO4 trigonal bipyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted water-like geometry to one S(3) and one S(4) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(4), one S(1), one S(2), and one S(4) atom. In the third Cu site, Cu(3) is bonded in a distorted bent 150 degrees geometry to one Sr(1), one S(2), and one S(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), one Mn(2), and one Cu(2) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Mn(1), one Cu(2), and one Cu(3) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ca(1), one Cu(1), and one Cu(3) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ca(1), one Cu(1), and one Cu(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Sr(2), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Mn(2) atom to form OSr3CaMn2 octahedra that share corners with two equivalent O(2)Sr3CaMn2 octahedra, edges with two equivalent O(2)Sr3CaMn2 octahedra, edges with two equivalent O(4)Sr2CaMn2 trigonal bipyramids, and faces with two equivalent O(3)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second O site, O(2) is bonded to one Sr(2), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Mn(2) atom to form OSr3CaMn2 octahedra that share corners with two equivalent O(1)Sr3CaMn2 octahedra, edges with two equivalent O(1)Sr3CaMn2 octahedra, edges with two equivalent O(4)Sr2CaMn2 trigonal bipyramids, and faces with two equivalent O(3)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third O site, O(3) is bonded to one Sr(2), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Mn(2) atom to form distorted OSr3CaMn2 octahedra that share corners with four equivalent O(4)Sr2CaMn2 trigonal bipyramids, faces with two equivalent O(1)Sr3CaMn2 octahedra, and faces with two equivalent O(2)Sr3CaMn2 octahedra. In the fourth O site, O(4) is bonded to one Sr(1), one Sr(2), one Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing OSr2CaMn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-44°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4CaMn2Cu3(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.992
_cell_length_b   5.956
_cell_length_c   9.882
_cell_angle_alpha   95.706
_cell_angle_beta   77.102
_cell_angle_gamma   80.987
_symmetry_Int_Tables_number   1
_cell_volume   336.213
_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  0.170  0.914  0.377  1.0
  Sr  Sr1  1  0.982  0.530  0.139  1.0
  Sr  Sr2  1  0.127  0.452  0.778  1.0
  Sr  Sr3  1  0.675  0.006  0.774  1.0
  Ca  Ca4  1  0.544  0.074  0.110  1.0
  Mn  Mn5  1  0.553  0.545  0.975  1.0
  Mn  Mn6  1  0.095  0.998  0.966  1.0
  Cu  Cu7  1  0.588  0.280  0.406  1.0
  Cu  Cu8  1  0.527  0.688  0.532  1.0
  Cu  Cu9  1  0.899  0.426  0.482  1.0
  S  S10  1  0.199  0.930  0.685  1.0
  S  S11  1  0.662  0.485  0.700  1.0
  S  S12  1  0.250  0.401  0.351  1.0
  S  S13  1  0.687  0.895  0.363  1.0
  O  O14  1  0.332  0.266  0.960  1.0
  O  O15  1  0.825  0.773  0.966  1.0
  O  O16  1  0.812  0.274  0.993  1.0
  O  O17  1  0.281  0.813  0.094  1.0
[/CIF]
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The material described by Sr4CaMn2Cu3(SO)4 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one Cu(2), one Cu(3), one S(1), two equivalent S(3), two equivalent S(4), and one O(4) atom. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one S(3), one S(4), one O(1), one O(2), one O(3), and one O(4) atom. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), one O(1), one O(2), and one O(3) atom. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one Cu(2), two equivalent S(1), two equivalent S(2), one O(1), one O(2), and one O(3) atom. Ca(1) is bonded in a 4-coordinate geometry to one S(3), one S(4), one O(1), one O(2), one O(3), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(2), one O(1), one O(2), one O(3), and one O(4) atom to form distorted corner-sharing MnSO4 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one S(1), one O(1), one O(2), one O(3), and one O(4) atom to form distorted corner-sharing MnSO4 trigonal bipyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted water-like geometry to one S(3) and one S(4) atom. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(4), one S(1), one S(2), and one S(4) atom. In the third Cu site, Cu(3) is bonded in a distorted bent 150 degrees geometry to one Sr(1), one S(2), and one S(3) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), one Mn(2), and one Cu(2) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Mn(1), one Cu(2), and one Cu(3) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ca(1), one Cu(1), and one Cu(3) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ca(1), one Cu(1), and one Cu(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Sr(2), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Mn(2) atom to form OSr3CaMn2 octahedra that share corners with two equivalent O(2)Sr3CaMn2 octahedra, edges with two equivalent O(2)Sr3CaMn2 octahedra, edges with two equivalent O(4)Sr2CaMn2 trigonal bipyramids, and faces with two equivalent O(3)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second O site, O(2) is bonded to one Sr(2), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Mn(2) atom to form OSr3CaMn2 octahedra that share corners with two equivalent O(1)Sr3CaMn2 octahedra, edges with two equivalent O(1)Sr3CaMn2 octahedra, edges with two equivalent O(4)Sr2CaMn2 trigonal bipyramids, and faces with two equivalent O(3)Sr3CaMn2 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third O site, O(3) is bonded to one Sr(2), one Sr(3), one Sr(4), one Ca(1), one Mn(1), and one Mn(2) atom to form distorted OSr3CaMn2 octahedra that share corners with four equivalent O(4)Sr2CaMn2 trigonal bipyramids, faces with two equivalent O(1)Sr3CaMn2 octahedra, and faces with two equivalent O(2)Sr3CaMn2 octahedra. In the fourth O site, O(4) is bonded to one Sr(1), one Sr(2), one Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing OSr2CaMn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-44°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4CaMn2Cu3(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.992
_cell_length_b   5.956
_cell_length_c   9.882
_cell_angle_alpha   95.706
_cell_angle_beta   77.102
_cell_angle_gamma   80.987
_symmetry_Int_Tables_number   1
_cell_volume   336.213
_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  0.170  0.914  0.377  1.0
  Sr  Sr1  1  0.982  0.530  0.139  1.0
  Sr  Sr2  1  0.127  0.452  0.778  1.0
  Sr  Sr3  1  0.675  0.006  0.774  1.0
  Ca  Ca4  1  0.544  0.074  0.110  1.0
  Mn  Mn5  1  0.553  0.545  0.975  1.0
  Mn  Mn6  1  0.095  0.998  0.966  1.0
  Cu  Cu7  1  0.588  0.280  0.406  1.0
  Cu  Cu8  1  0.527  0.688  0.532  1.0
  Cu  Cu9  1  0.899  0.426  0.482  1.0
  S  S10  1  0.199  0.930  0.685  1.0
  S  S11  1  0.662  0.485  0.700  1.0
  S  S12  1  0.250  0.401  0.351  1.0
  S  S13  1  0.687  0.895  0.363  1.0
  O  O14  1  0.332  0.266  0.960  1.0
  O  O15  1  0.825  0.773  0.966  1.0
  O  O16  1  0.812  0.274  0.993  1.0
  O  O17  1  0.281  0.813  0.094  1.0
[/CIF]
.