The material structure described by MgPrS3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with eight equivalent Pr(1)S4 tetrahedra and edges with three equivalent Mg(1)S6 octahedra. Pr(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted PrS4 tetrahedra that share corners with eight equivalent Mg(1)S6 octahedra and  an edgeedge with one Pr(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-72°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Pr(1) atom. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Pr(1) atoms to form edge-sharing SPr2Mg2 tetrahedra. is represented by the CIF card [CIF]
data_PrMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.974
_cell_length_b   6.974
_cell_length_c   6.571
_cell_angle_alpha   76.894
_cell_angle_beta   76.894
_cell_angle_gamma   114.635
_symmetry_Int_Tables_number   1
_cell_volume   263.676
_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
  Pr  Pr0  1  0.196  0.196  0.674  1.0
  Pr  Pr1  1  0.804  0.804  0.326  1.0
  Mg  Mg2  1  0.333  0.667  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.000  1.0
  S  S4  1  0.099  0.756  0.789  1.0
  S  S5  1  0.901  0.244  0.211  1.0
  S  S6  1  0.244  0.901  0.211  1.0
  S  S7  1  0.756  0.099  0.789  1.0
  S  S8  1  0.477  0.477  0.248  1.0
  S  S9  1  0.523  0.523  0.752  1.0
[/CIF]
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The material structure described by MgPrS3 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with eight equivalent Pr(1)S4 tetrahedra and edges with three equivalent Mg(1)S6 octahedra. Pr(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted PrS4 tetrahedra that share corners with eight equivalent Mg(1)S6 octahedra and  an edgeedge with one Pr(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-72°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Pr(1) atom. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Pr(1) atoms to form edge-sharing SPr2Mg2 tetrahedra. is represented by the CIF card [CIF]
data_PrMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.974
_cell_length_b   6.974
_cell_length_c   6.571
_cell_angle_alpha   76.894
_cell_angle_beta   76.894
_cell_angle_gamma   114.635
_symmetry_Int_Tables_number   1
_cell_volume   263.676
_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
  Pr  Pr0  1  0.196  0.196  0.674  1.0
  Pr  Pr1  1  0.804  0.804  0.326  1.0
  Mg  Mg2  1  0.333  0.667  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.000  1.0
  S  S4  1  0.099  0.756  0.789  1.0
  S  S5  1  0.901  0.244  0.211  1.0
  S  S6  1  0.244  0.901  0.211  1.0
  S  S7  1  0.756  0.099  0.789  1.0
  S  S8  1  0.477  0.477  0.248  1.0
  S  S9  1  0.523  0.523  0.752  1.0
[/CIF]
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