The material structure described by Nd4MnS7 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. In the second Nd site, Nd(2) is bonded in a distorted rectangular see-saw-like geometry to one S(3) and three equivalent S(2) atoms. Mn(1) is bonded in a 3-coordinate geometry to six equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2) and three equivalent Nd(1) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to one Nd(2) and three equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4MnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.853
_cell_length_b   9.853
_cell_length_c   6.995
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   588.136
_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
  Nd  Nd0  1  0.214  0.378  0.267  1.0
  Nd  Nd1  1  0.622  0.836  0.267  1.0
  Nd  Nd2  1  0.164  0.786  0.267  1.0
  Nd  Nd3  1  0.786  0.622  0.767  1.0
  Nd  Nd4  1  0.378  0.164  0.767  1.0
  Nd  Nd5  1  0.836  0.214  0.767  1.0
  Nd  Nd6  1  0.333  0.667  0.814  1.0
  Nd  Nd7  1  0.667  0.333  0.314  1.0
  Mn  Mn8  1  0.000  0.000  0.495  1.0
  Mn  Mn9  1  0.000  0.000  0.995  1.0
  S  S10  1  0.133  0.245  0.664  1.0
  S  S11  1  0.755  0.888  0.664  1.0
  S  S12  1  0.112  0.867  0.664  1.0
  S  S13  1  0.867  0.755  0.164  1.0
  S  S14  1  0.245  0.112  0.164  1.0
  S  S15  1  0.888  0.133  0.164  1.0
  S  S16  1  0.074  0.518  0.031  1.0
  S  S17  1  0.482  0.556  0.031  1.0
  S  S18  1  0.444  0.926  0.031  1.0
  S  S19  1  0.926  0.482  0.531  1.0
  S  S20  1  0.518  0.444  0.531  1.0
  S  S21  1  0.556  0.074  0.531  1.0
  S  S22  1  0.333  0.667  0.432  1.0
  S  S23  1  0.667  0.333  0.932  1.0
[/CIF]
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The material structure described by Nd4MnS7 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. In the second Nd site, Nd(2) is bonded in a distorted rectangular see-saw-like geometry to one S(3) and three equivalent S(2) atoms. Mn(1) is bonded in a 3-coordinate geometry to six equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2) and three equivalent Nd(1) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to one Nd(2) and three equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4MnS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.853
_cell_length_b   9.853
_cell_length_c   6.995
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   588.136
_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
  Nd  Nd0  1  0.214  0.378  0.267  1.0
  Nd  Nd1  1  0.622  0.836  0.267  1.0
  Nd  Nd2  1  0.164  0.786  0.267  1.0
  Nd  Nd3  1  0.786  0.622  0.767  1.0
  Nd  Nd4  1  0.378  0.164  0.767  1.0
  Nd  Nd5  1  0.836  0.214  0.767  1.0
  Nd  Nd6  1  0.333  0.667  0.814  1.0
  Nd  Nd7  1  0.667  0.333  0.314  1.0
  Mn  Mn8  1  0.000  0.000  0.495  1.0
  Mn  Mn9  1  0.000  0.000  0.995  1.0
  S  S10  1  0.133  0.245  0.664  1.0
  S  S11  1  0.755  0.888  0.664  1.0
  S  S12  1  0.112  0.867  0.664  1.0
  S  S13  1  0.867  0.755  0.164  1.0
  S  S14  1  0.245  0.112  0.164  1.0
  S  S15  1  0.888  0.133  0.164  1.0
  S  S16  1  0.074  0.518  0.031  1.0
  S  S17  1  0.482  0.556  0.031  1.0
  S  S18  1  0.444  0.926  0.031  1.0
  S  S19  1  0.926  0.482  0.531  1.0
  S  S20  1  0.518  0.444  0.531  1.0
  S  S21  1  0.556  0.074  0.531  1.0
  S  S22  1  0.333  0.667  0.432  1.0
  S  S23  1  0.667  0.333  0.932  1.0
[/CIF]
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