The crystal structure described by Nd3MnGaS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Mn(1) is bonded to six equivalent S(1) atoms to form face-sharing MnS6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nd(1) and one Ga(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Nd(1) and one Ga(1) atom. is represented by the CIF file [CIF]
data_Nd3MnGaS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.081
_cell_length_b   10.081
_cell_length_c   6.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   533.651
_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  0.766  0.140  0.248  1.0
  Nd  Nd1  1  0.375  0.234  0.248  1.0
  Nd  Nd2  1  0.860  0.625  0.248  1.0
  Nd  Nd3  1  0.234  0.860  0.748  1.0
  Nd  Nd4  1  0.625  0.766  0.748  1.0
  Nd  Nd5  1  0.140  0.375  0.748  1.0
  Mn  Mn6  1  0.000  0.000  0.024  1.0
  Mn  Mn7  1  0.000  0.000  0.524  1.0
  Ga  Ga8  1  0.667  0.333  0.671  1.0
  Ga  Ga9  1  0.333  0.667  0.171  1.0
  S  S10  1  0.852  0.090  0.785  1.0
  S  S11  1  0.238  0.148  0.785  1.0
  S  S12  1  0.910  0.762  0.785  1.0
  S  S13  1  0.148  0.910  0.285  1.0
  S  S14  1  0.762  0.852  0.285  1.0
  S  S15  1  0.090  0.238  0.285  1.0
  S  S16  1  0.904  0.420  0.517  1.0
  S  S17  1  0.516  0.096  0.517  1.0
  S  S18  1  0.580  0.484  0.517  1.0
  S  S19  1  0.096  0.580  0.017  1.0
  S  S20  1  0.484  0.904  0.017  1.0
  S  S21  1  0.420  0.516  0.017  1.0
  S  S22  1  0.667  0.333  0.042  1.0
  S  S23  1  0.333  0.667  0.542  1.0
[/CIF]
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The crystal structure described by Nd3MnGaS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Mn(1) is bonded to six equivalent S(1) atoms to form face-sharing MnS6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nd(1) and one Ga(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Nd(1) and one Ga(1) atom. is represented by the CIF file [CIF]
data_Nd3MnGaS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.081
_cell_length_b   10.081
_cell_length_c   6.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   533.651
_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  0.766  0.140  0.248  1.0
  Nd  Nd1  1  0.375  0.234  0.248  1.0
  Nd  Nd2  1  0.860  0.625  0.248  1.0
  Nd  Nd3  1  0.234  0.860  0.748  1.0
  Nd  Nd4  1  0.625  0.766  0.748  1.0
  Nd  Nd5  1  0.140  0.375  0.748  1.0
  Mn  Mn6  1  0.000  0.000  0.024  1.0
  Mn  Mn7  1  0.000  0.000  0.524  1.0
  Ga  Ga8  1  0.667  0.333  0.671  1.0
  Ga  Ga9  1  0.333  0.667  0.171  1.0
  S  S10  1  0.852  0.090  0.785  1.0
  S  S11  1  0.238  0.148  0.785  1.0
  S  S12  1  0.910  0.762  0.785  1.0
  S  S13  1  0.148  0.910  0.285  1.0
  S  S14  1  0.762  0.852  0.285  1.0
  S  S15  1  0.090  0.238  0.285  1.0
  S  S16  1  0.904  0.420  0.517  1.0
  S  S17  1  0.516  0.096  0.517  1.0
  S  S18  1  0.580  0.484  0.517  1.0
  S  S19  1  0.096  0.580  0.017  1.0
  S  S20  1  0.484  0.904  0.017  1.0
  S  S21  1  0.420  0.516  0.017  1.0
  S  S22  1  0.667  0.333  0.042  1.0
  S  S23  1  0.333  0.667  0.542  1.0
[/CIF]
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