The material structure described by Mn3Sn(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(3)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted MnO6 octahedra that share corners with four equivalent Sn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the third Mn site, Mn(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. Sn(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Sn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 pentagonal pyramid, corners with two equivalent Mn(1)O6 pentagonal pyramids, and  an edgeedge with one Mn(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 pentagonal pyramid, and  an edgeedge with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid, corners with two equivalent Mn(3)O6 pentagonal pyramids, and  an edgeedge with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Sn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(2), one Sn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(4) atom. is represented by the CIF card [CIF]
data_Mn3Sn(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.998
_cell_length_b   10.039
_cell_length_c   6.079
_cell_angle_alpha   90.006
_cell_angle_beta   90.000
_cell_angle_gamma   89.351
_symmetry_Int_Tables_number   1
_cell_volume   305.040
_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
  Mn  Mn0  1  0.076  0.711  0.750  1.0
  Mn  Mn1  1  0.451  0.220  0.750  1.0
  Mn  Mn2  1  0.585  0.785  0.250  1.0
  Sn  Sn3  1  0.954  0.282  0.250  1.0
  P  P4  1  0.097  0.604  0.250  1.0
  P  P5  1  0.393  0.095  0.250  1.0
  P  P6  1  0.588  0.893  0.750  1.0
  P  P7  1  0.918  0.410  0.750  1.0
  O  O8  1  0.166  0.452  0.250  1.0
  O  O9  1  0.234  0.671  0.050  1.0
  O  O10  1  0.234  0.671  0.450  1.0
  O  O11  1  0.216  0.389  0.750  1.0
  O  O12  1  0.281  0.870  0.750  1.0
  O  O13  1  0.239  0.167  0.054  1.0
  O  O14  1  0.239  0.167  0.446  1.0
  O  O15  1  0.359  0.945  0.250  1.0
  O  O16  1  0.641  0.041  0.750  1.0
  O  O17  1  0.729  0.822  0.550  1.0
  O  O18  1  0.729  0.822  0.950  1.0
  O  O19  1  0.694  0.127  0.250  1.0
  O  O20  1  0.789  0.621  0.250  1.0
  O  O21  1  0.773  0.338  0.549  1.0
  O  O22  1  0.773  0.338  0.951  1.0
  O  O23  1  0.843  0.559  0.750  1.0
[/CIF]
.
The material structure described by Mn3Sn(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(3)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted MnO6 octahedra that share corners with four equivalent Sn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the third Mn site, Mn(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent Mn(1)O6 pentagonal pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. Sn(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Sn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 pentagonal pyramid, corners with two equivalent Mn(1)O6 pentagonal pyramids, and  an edgeedge with one Mn(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 pentagonal pyramid, and  an edgeedge with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid, corners with two equivalent Mn(3)O6 pentagonal pyramids, and  an edgeedge with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra,  a cornercorner with one Mn(1)O6 pentagonal pyramid, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Sn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(2), one Sn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(4) atom. is represented by the CIF card [CIF]
data_Mn3Sn(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.998
_cell_length_b   10.039
_cell_length_c   6.079
_cell_angle_alpha   90.006
_cell_angle_beta   90.000
_cell_angle_gamma   89.351
_symmetry_Int_Tables_number   1
_cell_volume   305.040
_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
  Mn  Mn0  1  0.076  0.711  0.750  1.0
  Mn  Mn1  1  0.451  0.220  0.750  1.0
  Mn  Mn2  1  0.585  0.785  0.250  1.0
  Sn  Sn3  1  0.954  0.282  0.250  1.0
  P  P4  1  0.097  0.604  0.250  1.0
  P  P5  1  0.393  0.095  0.250  1.0
  P  P6  1  0.588  0.893  0.750  1.0
  P  P7  1  0.918  0.410  0.750  1.0
  O  O8  1  0.166  0.452  0.250  1.0
  O  O9  1  0.234  0.671  0.050  1.0
  O  O10  1  0.234  0.671  0.450  1.0
  O  O11  1  0.216  0.389  0.750  1.0
  O  O12  1  0.281  0.870  0.750  1.0
  O  O13  1  0.239  0.167  0.054  1.0
  O  O14  1  0.239  0.167  0.446  1.0
  O  O15  1  0.359  0.945  0.250  1.0
  O  O16  1  0.641  0.041  0.750  1.0
  O  O17  1  0.729  0.822  0.550  1.0
  O  O18  1  0.729  0.822  0.950  1.0
  O  O19  1  0.694  0.127  0.250  1.0
  O  O20  1  0.789  0.621  0.250  1.0
  O  O21  1  0.773  0.338  0.549  1.0
  O  O22  1  0.773  0.338  0.951  1.0
  O  O23  1  0.843  0.559  0.750  1.0
[/CIF]
.