The material described by Cs2Mn(PSe3)2 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to three equivalent Se(3), four equivalent Se(1), and four equivalent Se(2) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. P(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one Mn(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one Mn(1), and one P(1) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Cs2Mn(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.288
_cell_length_b   6.539
_cell_length_c   10.222
_cell_angle_alpha   53.511
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   714.049
_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
  Cs  Cs0  1  0.670  0.223  0.524  1.0
  Cs  Cs1  1  0.170  0.777  0.976  1.0
  Cs  Cs2  1  0.330  0.777  0.476  1.0
  Cs  Cs3  1  0.830  0.223  0.024  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  P  P6  1  0.039  0.160  0.384  1.0
  P  P7  1  0.539  0.840  0.116  1.0
  P  P8  1  0.961  0.840  0.616  1.0
  P  P9  1  0.461  0.160  0.884  1.0
  Se  Se10  1  0.167  0.276  0.464  1.0
  Se  Se11  1  0.667  0.724  0.036  1.0
  Se  Se12  1  0.833  0.724  0.536  1.0
  Se  Se13  1  0.333  0.276  0.964  1.0
  Se  Se14  1  0.927  0.474  0.259  1.0
  Se  Se15  1  0.427  0.526  0.241  1.0
  Se  Se16  1  0.073  0.526  0.741  1.0
  Se  Se17  1  0.573  0.474  0.759  1.0
  Se  Se18  1  0.078  0.986  0.261  1.0
  Se  Se19  1  0.578  0.014  0.239  1.0
  Se  Se20  1  0.922  0.014  0.739  1.0
  Se  Se21  1  0.422  0.986  0.761  1.0
[/CIF]
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The material described by Cs2Mn(PSe3)2 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 11-coordinate geometry to three equivalent Se(3), four equivalent Se(1), and four equivalent Se(2) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. P(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one Mn(1), and one P(1) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to four equivalent Cs(1), one Mn(1), and one P(1) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to three equivalent Cs(1), one Mn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Cs2Mn(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.288
_cell_length_b   6.539
_cell_length_c   10.222
_cell_angle_alpha   53.511
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   714.049
_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
  Cs  Cs0  1  0.670  0.223  0.524  1.0
  Cs  Cs1  1  0.170  0.777  0.976  1.0
  Cs  Cs2  1  0.330  0.777  0.476  1.0
  Cs  Cs3  1  0.830  0.223  0.024  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  P  P6  1  0.039  0.160  0.384  1.0
  P  P7  1  0.539  0.840  0.116  1.0
  P  P8  1  0.961  0.840  0.616  1.0
  P  P9  1  0.461  0.160  0.884  1.0
  Se  Se10  1  0.167  0.276  0.464  1.0
  Se  Se11  1  0.667  0.724  0.036  1.0
  Se  Se12  1  0.833  0.724  0.536  1.0
  Se  Se13  1  0.333  0.276  0.964  1.0
  Se  Se14  1  0.927  0.474  0.259  1.0
  Se  Se15  1  0.427  0.526  0.241  1.0
  Se  Se16  1  0.073  0.526  0.741  1.0
  Se  Se17  1  0.573  0.474  0.759  1.0
  Se  Se18  1  0.078  0.986  0.261  1.0
  Se  Se19  1  0.578  0.014  0.239  1.0
  Se  Se20  1  0.922  0.014  0.739  1.0
  Se  Se21  1  0.422  0.986  0.761  1.0
[/CIF]
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