The material described by Ca3MnS2O17 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms. Mn(1) is bonded in a distorted octahedral geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(10), one O(8), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(3), and one Mn(1) atom. In the second O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Mn(1) atom. In the third O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Ca(3), and one Mn(1) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the fifth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ca(2) and one S(1) atom. In the sixth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one S(1) atom. In the seventh O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ca(3) atom. In the ninth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Ca(2) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(2) and one Ca(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3MnS2O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.934
_cell_length_b   8.934
_cell_length_c   10.094
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.968
_symmetry_Int_Tables_number   1
_cell_volume   704.770
_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  0.846  0.700  0.750  1.0
  Ca  Ca1  1  0.852  0.152  0.750  1.0
  Ca  Ca2  1  0.315  0.136  0.750  1.0
  Ca  Ca3  1  0.700  0.846  0.250  1.0
  Ca  Ca4  1  0.152  0.852  0.250  1.0
  Ca  Ca5  1  0.136  0.315  0.250  1.0
  Mn  Mn6  1  0.957  0.957  0.000  1.0
  Mn  Mn7  1  0.957  0.957  0.500  1.0
  S  S8  1  0.673  0.338  0.972  1.0
  S  S9  1  0.673  0.338  0.528  1.0
  S  S10  1  0.338  0.673  0.472  1.0
  S  S11  1  0.338  0.673  0.028  1.0
  O  O12  1  0.679  0.346  0.117  1.0
  O  O13  1  0.679  0.346  0.383  1.0
  O  O14  1  0.346  0.679  0.617  1.0
  O  O15  1  0.346  0.679  0.883  1.0
  O  O16  1  0.504  0.481  0.750  1.0
  O  O17  1  0.977  0.493  0.750  1.0
  O  O18  1  0.538  0.035  0.750  1.0
  O  O19  1  0.481  0.504  0.250  1.0
  O  O20  1  0.493  0.977  0.250  1.0
  O  O21  1  0.035  0.538  0.250  1.0
  O  O22  1  0.091  0.908  0.886  1.0
  O  O23  1  0.795  0.905  0.887  1.0
  O  O24  1  0.106  0.161  0.897  1.0
  O  O25  1  0.091  0.908  0.614  1.0
  O  O26  1  0.795  0.905  0.613  1.0
  O  O27  1  0.106  0.161  0.603  1.0
  O  O28  1  0.908  0.091  0.386  1.0
  O  O29  1  0.905  0.795  0.387  1.0
  O  O30  1  0.161  0.106  0.397  1.0
  O  O31  1  0.908  0.091  0.114  1.0
  O  O32  1  0.905  0.795  0.113  1.0
  O  O33  1  0.161  0.106  0.103  1.0
  O  O34  1  0.805  0.506  0.916  1.0
  O  O35  1  0.711  0.200  0.924  1.0
  O  O36  1  0.502  0.299  0.921  1.0
  O  O37  1  0.805  0.506  0.584  1.0
  O  O38  1  0.711  0.200  0.576  1.0
  O  O39  1  0.502  0.299  0.579  1.0
  O  O40  1  0.506  0.805  0.416  1.0
  O  O41  1  0.200  0.711  0.424  1.0
  O  O42  1  0.299  0.502  0.421  1.0
  O  O43  1  0.506  0.805  0.084  1.0
  O  O44  1  0.200  0.711  0.076  1.0
  O  O45  1  0.299  0.502  0.079  1.0
[/CIF]
.
The material described by Ca3MnS2O17 crystallizes in the orthorhombic Ama2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms. Mn(1) is bonded in a distorted octahedral geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(10), one O(8), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(3), and one Mn(1) atom. In the second O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Mn(1) atom. In the third O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Ca(3), and one Mn(1) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the fifth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ca(2) and one S(1) atom. In the sixth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one S(1) atom. In the seventh O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the eighth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ca(3) atom. In the ninth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Ca(2) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(2) and one Ca(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3MnS2O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.934
_cell_length_b   8.934
_cell_length_c   10.094
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.968
_symmetry_Int_Tables_number   1
_cell_volume   704.770
_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  0.846  0.700  0.750  1.0
  Ca  Ca1  1  0.852  0.152  0.750  1.0
  Ca  Ca2  1  0.315  0.136  0.750  1.0
  Ca  Ca3  1  0.700  0.846  0.250  1.0
  Ca  Ca4  1  0.152  0.852  0.250  1.0
  Ca  Ca5  1  0.136  0.315  0.250  1.0
  Mn  Mn6  1  0.957  0.957  0.000  1.0
  Mn  Mn7  1  0.957  0.957  0.500  1.0
  S  S8  1  0.673  0.338  0.972  1.0
  S  S9  1  0.673  0.338  0.528  1.0
  S  S10  1  0.338  0.673  0.472  1.0
  S  S11  1  0.338  0.673  0.028  1.0
  O  O12  1  0.679  0.346  0.117  1.0
  O  O13  1  0.679  0.346  0.383  1.0
  O  O14  1  0.346  0.679  0.617  1.0
  O  O15  1  0.346  0.679  0.883  1.0
  O  O16  1  0.504  0.481  0.750  1.0
  O  O17  1  0.977  0.493  0.750  1.0
  O  O18  1  0.538  0.035  0.750  1.0
  O  O19  1  0.481  0.504  0.250  1.0
  O  O20  1  0.493  0.977  0.250  1.0
  O  O21  1  0.035  0.538  0.250  1.0
  O  O22  1  0.091  0.908  0.886  1.0
  O  O23  1  0.795  0.905  0.887  1.0
  O  O24  1  0.106  0.161  0.897  1.0
  O  O25  1  0.091  0.908  0.614  1.0
  O  O26  1  0.795  0.905  0.613  1.0
  O  O27  1  0.106  0.161  0.603  1.0
  O  O28  1  0.908  0.091  0.386  1.0
  O  O29  1  0.905  0.795  0.387  1.0
  O  O30  1  0.161  0.106  0.397  1.0
  O  O31  1  0.908  0.091  0.114  1.0
  O  O32  1  0.905  0.795  0.113  1.0
  O  O33  1  0.161  0.106  0.103  1.0
  O  O34  1  0.805  0.506  0.916  1.0
  O  O35  1  0.711  0.200  0.924  1.0
  O  O36  1  0.502  0.299  0.921  1.0
  O  O37  1  0.805  0.506  0.584  1.0
  O  O38  1  0.711  0.200  0.576  1.0
  O  O39  1  0.502  0.299  0.579  1.0
  O  O40  1  0.506  0.805  0.416  1.0
  O  O41  1  0.200  0.711  0.424  1.0
  O  O42  1  0.299  0.502  0.421  1.0
  O  O43  1  0.506  0.805  0.084  1.0
  O  O44  1  0.200  0.711  0.076  1.0
  O  O45  1  0.299  0.502  0.079  1.0
[/CIF]
.