The compound described by Ca10(PO4)6S crystallizes in the trigonal P-3 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one S(1), one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. S(1) is bonded in an octahedral geometry to six equivalent Ca(3) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(3) and one P(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. is represented by the CIF file [CIF]
data_Ca10P6SO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.680
_cell_length_b   9.680
_cell_length_c   6.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   550.359
_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  0.333  0.667  0.525  1.0
  Ca  Ca1  1  0.667  0.333  0.982  1.0
  Ca  Ca2  1  0.667  0.333  0.475  1.0
  Ca  Ca3  1  0.333  0.667  0.018  1.0
  Ca  Ca4  1  0.992  0.249  0.763  1.0
  Ca  Ca5  1  0.257  0.008  0.763  1.0
  Ca  Ca6  1  0.751  0.743  0.763  1.0
  Ca  Ca7  1  0.008  0.751  0.237  1.0
  Ca  Ca8  1  0.743  0.992  0.237  1.0
  Ca  Ca9  1  0.249  0.257  0.237  1.0
  P  P10  1  0.625  0.031  0.747  1.0
  P  P11  1  0.405  0.375  0.747  1.0
  P  P12  1  0.969  0.595  0.747  1.0
  P  P13  1  0.375  0.969  0.253  1.0
  P  P14  1  0.595  0.625  0.253  1.0
  P  P15  1  0.031  0.405  0.253  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  O  O17  1  0.244  0.929  0.421  1.0
  O  O18  1  0.686  0.756  0.421  1.0
  O  O19  1  0.071  0.314  0.421  1.0
  O  O20  1  0.717  0.102  0.943  1.0
  O  O21  1  0.385  0.283  0.943  1.0
  O  O22  1  0.898  0.615  0.943  1.0
  O  O23  1  0.756  0.071  0.579  1.0
  O  O24  1  0.314  0.244  0.579  1.0
  O  O25  1  0.929  0.686  0.579  1.0
  O  O26  1  0.283  0.898  0.057  1.0
  O  O27  1  0.615  0.717  0.057  1.0
  O  O28  1  0.102  0.385  0.057  1.0
  O  O29  1  0.534  0.124  0.705  1.0
  O  O30  1  0.589  0.466  0.705  1.0
  O  O31  1  0.876  0.411  0.705  1.0
  O  O32  1  0.466  0.876  0.295  1.0
  O  O33  1  0.411  0.534  0.295  1.0
  O  O34  1  0.124  0.589  0.295  1.0
  O  O35  1  0.507  0.849  0.762  1.0
  O  O36  1  0.342  0.493  0.762  1.0
  O  O37  1  0.151  0.658  0.762  1.0
  O  O38  1  0.493  0.151  0.238  1.0
  O  O39  1  0.658  0.507  0.238  1.0
  O  O40  1  0.849  0.342  0.238  1.0
[/CIF]
.
The compound described by Ca10(PO4)6S crystallizes in the trigonal P-3 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one S(1), one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. S(1) is bonded in an octahedral geometry to six equivalent Ca(3) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(3) and one P(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(3), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one P(1) atom. is represented by the CIF file [CIF]
data_Ca10P6SO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.680
_cell_length_b   9.680
_cell_length_c   6.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   550.359
_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  0.333  0.667  0.525  1.0
  Ca  Ca1  1  0.667  0.333  0.982  1.0
  Ca  Ca2  1  0.667  0.333  0.475  1.0
  Ca  Ca3  1  0.333  0.667  0.018  1.0
  Ca  Ca4  1  0.992  0.249  0.763  1.0
  Ca  Ca5  1  0.257  0.008  0.763  1.0
  Ca  Ca6  1  0.751  0.743  0.763  1.0
  Ca  Ca7  1  0.008  0.751  0.237  1.0
  Ca  Ca8  1  0.743  0.992  0.237  1.0
  Ca  Ca9  1  0.249  0.257  0.237  1.0
  P  P10  1  0.625  0.031  0.747  1.0
  P  P11  1  0.405  0.375  0.747  1.0
  P  P12  1  0.969  0.595  0.747  1.0
  P  P13  1  0.375  0.969  0.253  1.0
  P  P14  1  0.595  0.625  0.253  1.0
  P  P15  1  0.031  0.405  0.253  1.0
  S  S16  1  0.000  0.000  0.000  1.0
  O  O17  1  0.244  0.929  0.421  1.0
  O  O18  1  0.686  0.756  0.421  1.0
  O  O19  1  0.071  0.314  0.421  1.0
  O  O20  1  0.717  0.102  0.943  1.0
  O  O21  1  0.385  0.283  0.943  1.0
  O  O22  1  0.898  0.615  0.943  1.0
  O  O23  1  0.756  0.071  0.579  1.0
  O  O24  1  0.314  0.244  0.579  1.0
  O  O25  1  0.929  0.686  0.579  1.0
  O  O26  1  0.283  0.898  0.057  1.0
  O  O27  1  0.615  0.717  0.057  1.0
  O  O28  1  0.102  0.385  0.057  1.0
  O  O29  1  0.534  0.124  0.705  1.0
  O  O30  1  0.589  0.466  0.705  1.0
  O  O31  1  0.876  0.411  0.705  1.0
  O  O32  1  0.466  0.876  0.295  1.0
  O  O33  1  0.411  0.534  0.295  1.0
  O  O34  1  0.124  0.589  0.295  1.0
  O  O35  1  0.507  0.849  0.762  1.0
  O  O36  1  0.342  0.493  0.762  1.0
  O  O37  1  0.151  0.658  0.762  1.0
  O  O38  1  0.493  0.151  0.238  1.0
  O  O39  1  0.658  0.507  0.238  1.0
  O  O40  1  0.849  0.342  0.238  1.0
[/CIF]
.