The compound described by La3MnFeS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Mn(1) is bonded to six equivalent S(3) atoms to form face-sharing MnS6 octahedra. Fe(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent La(1) and one Fe(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent La(1) and one Fe(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3MnFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.258
_cell_length_b   10.258
_cell_length_c   6.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   550.379
_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
  La  La0  1  0.624  0.860  0.741  1.0
  La  La1  1  0.764  0.624  0.241  1.0
  La  La2  1  0.860  0.236  0.241  1.0
  La  La3  1  0.140  0.764  0.741  1.0
  La  La4  1  0.236  0.376  0.741  1.0
  La  La5  1  0.376  0.140  0.241  1.0
  Mn  Mn6  1  0.000  0.000  0.517  1.0
  Mn  Mn7  1  0.000  0.000  0.017  1.0
  Fe  Fe8  1  0.667  0.333  0.656  1.0
  Fe  Fe9  1  0.333  0.667  0.156  1.0
  S  S10  1  0.667  0.333  0.026  1.0
  S  S11  1  0.333  0.667  0.526  1.0
  S  S12  1  0.482  0.583  0.014  1.0
  S  S13  1  0.899  0.482  0.514  1.0
  S  S14  1  0.583  0.101  0.514  1.0
  S  S15  1  0.417  0.899  0.014  1.0
  S  S16  1  0.101  0.518  0.014  1.0
  S  S17  1  0.518  0.417  0.514  1.0
  S  S18  1  0.766  0.912  0.279  1.0
  S  S19  1  0.854  0.766  0.779  1.0
  S  S20  1  0.234  0.088  0.779  1.0
  S  S21  1  0.146  0.234  0.279  1.0
  S  S22  1  0.088  0.854  0.279  1.0
  S  S23  1  0.912  0.146  0.779  1.0
[/CIF]
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The compound described by La3MnFeS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Mn(1) is bonded to six equivalent S(3) atoms to form face-sharing MnS6 octahedra. Fe(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent La(1) and one Fe(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent La(1) and one Fe(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3MnFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.258
_cell_length_b   10.258
_cell_length_c   6.040
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   550.379
_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
  La  La0  1  0.624  0.860  0.741  1.0
  La  La1  1  0.764  0.624  0.241  1.0
  La  La2  1  0.860  0.236  0.241  1.0
  La  La3  1  0.140  0.764  0.741  1.0
  La  La4  1  0.236  0.376  0.741  1.0
  La  La5  1  0.376  0.140  0.241  1.0
  Mn  Mn6  1  0.000  0.000  0.517  1.0
  Mn  Mn7  1  0.000  0.000  0.017  1.0
  Fe  Fe8  1  0.667  0.333  0.656  1.0
  Fe  Fe9  1  0.333  0.667  0.156  1.0
  S  S10  1  0.667  0.333  0.026  1.0
  S  S11  1  0.333  0.667  0.526  1.0
  S  S12  1  0.482  0.583  0.014  1.0
  S  S13  1  0.899  0.482  0.514  1.0
  S  S14  1  0.583  0.101  0.514  1.0
  S  S15  1  0.417  0.899  0.014  1.0
  S  S16  1  0.101  0.518  0.014  1.0
  S  S17  1  0.518  0.417  0.514  1.0
  S  S18  1  0.766  0.912  0.279  1.0
  S  S19  1  0.854  0.766  0.779  1.0
  S  S20  1  0.234  0.088  0.779  1.0
  S  S21  1  0.146  0.234  0.279  1.0
  S  S22  1  0.088  0.854  0.279  1.0
  S  S23  1  0.912  0.146  0.779  1.0
[/CIF]
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