The compound described by MgNb2(PS)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one P(1), one P(2), one S(1), and two equivalent S(2) atoms to form distorted corner-sharing MgP2S3 trigonal bipyramids. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to two equivalent P(1), two equivalent P(2), one S(2), and two equivalent S(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent P(1), two equivalent P(2), one S(1), and two equivalent S(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Nb(1), and two equivalent Nb(2) atoms. In the second P site, P(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Nb(1), and two equivalent Nb(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(2), and two equivalent Nb(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1), one Nb(1), and two equivalent Nb(2) atoms to form edge-sharing SMg2Nb3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2(PS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.393
_cell_length_b   6.642
_cell_length_c   6.327
_cell_angle_alpha   97.296
_cell_angle_beta   105.535
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   136.179
_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
  Mg  Mg0  1  0.357  0.964  0.715  1.0
  Nb  Nb1  1  0.882  0.427  0.762  1.0
  Nb  Nb2  1  0.118  0.536  0.236  1.0
  P  P3  1  0.495  0.681  0.989  1.0
  P  P4  1  0.504  0.279  0.008  1.0
  S  S5  1  0.243  0.257  0.483  1.0
  S  S6  1  0.758  0.717  0.517  1.0
[/CIF]
.
The compound described by MgNb2(PS)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one P(1), one P(2), one S(1), and two equivalent S(2) atoms to form distorted corner-sharing MgP2S3 trigonal bipyramids. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to two equivalent P(1), two equivalent P(2), one S(2), and two equivalent S(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent P(1), two equivalent P(2), one S(1), and two equivalent S(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Nb(1), and two equivalent Nb(2) atoms. In the second P site, P(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Nb(1), and two equivalent Nb(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(2), and two equivalent Nb(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1), one Nb(1), and two equivalent Nb(2) atoms to form edge-sharing SMg2Nb3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2(PS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.393
_cell_length_b   6.642
_cell_length_c   6.327
_cell_angle_alpha   97.296
_cell_angle_beta   105.535
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   136.179
_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
  Mg  Mg0  1  0.357  0.964  0.715  1.0
  Nb  Nb1  1  0.882  0.427  0.762  1.0
  Nb  Nb2  1  0.118  0.536  0.236  1.0
  P  P3  1  0.495  0.681  0.989  1.0
  P  P4  1  0.504  0.279  0.008  1.0
  S  S5  1  0.243  0.257  0.483  1.0
  S  S6  1  0.758  0.717  0.517  1.0
[/CIF]
.