The compound described by Pr3FeGaS7 crystallizes in the hexagonal P6_3 space group. Pr(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 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 5-coordinate geometry to three equivalent Pr(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Pr(1) and one Ga(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Pr(1) and one Ga(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3GaFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.102
_cell_length_b   10.102
_cell_length_c   6.032
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   533.033
_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
  Pr  Pr0  1  0.856  0.228  0.292  1.0
  Pr  Pr1  1  0.772  0.628  0.292  1.0
  Pr  Pr2  1  0.372  0.144  0.292  1.0
  Pr  Pr3  1  0.144  0.772  0.792  1.0
  Pr  Pr4  1  0.228  0.372  0.792  1.0
  Pr  Pr5  1  0.628  0.856  0.792  1.0
  Ga  Ga6  1  0.333  0.667  0.373  1.0
  Ga  Ga7  1  0.667  0.333  0.873  1.0
  Fe  Fe8  1  0.000  0.000  0.503  1.0
  Fe  Fe9  1  0.000  0.000  0.003  1.0
  S  S10  1  0.142  0.234  0.241  1.0
  S  S11  1  0.766  0.908  0.241  1.0
  S  S12  1  0.092  0.858  0.241  1.0
  S  S13  1  0.858  0.766  0.741  1.0
  S  S14  1  0.234  0.092  0.741  1.0
  S  S15  1  0.908  0.142  0.741  1.0
  S  S16  1  0.577  0.095  0.022  1.0
  S  S17  1  0.905  0.482  0.022  1.0
  S  S18  1  0.518  0.423  0.022  1.0
  S  S19  1  0.423  0.905  0.522  1.0
  S  S20  1  0.095  0.518  0.522  1.0
  S  S21  1  0.482  0.577  0.522  1.0
  S  S22  1  0.333  0.667  0.001  1.0
  S  S23  1  0.667  0.333  0.501  1.0
[/CIF]
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The compound described by Pr3FeGaS7 crystallizes in the hexagonal P6_3 space group. Pr(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 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 5-coordinate geometry to three equivalent Pr(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Pr(1) and one Ga(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Pr(1) and one Ga(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3GaFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.102
_cell_length_b   10.102
_cell_length_c   6.032
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   533.033
_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
  Pr  Pr0  1  0.856  0.228  0.292  1.0
  Pr  Pr1  1  0.772  0.628  0.292  1.0
  Pr  Pr2  1  0.372  0.144  0.292  1.0
  Pr  Pr3  1  0.144  0.772  0.792  1.0
  Pr  Pr4  1  0.228  0.372  0.792  1.0
  Pr  Pr5  1  0.628  0.856  0.792  1.0
  Ga  Ga6  1  0.333  0.667  0.373  1.0
  Ga  Ga7  1  0.667  0.333  0.873  1.0
  Fe  Fe8  1  0.000  0.000  0.503  1.0
  Fe  Fe9  1  0.000  0.000  0.003  1.0
  S  S10  1  0.142  0.234  0.241  1.0
  S  S11  1  0.766  0.908  0.241  1.0
  S  S12  1  0.092  0.858  0.241  1.0
  S  S13  1  0.858  0.766  0.741  1.0
  S  S14  1  0.234  0.092  0.741  1.0
  S  S15  1  0.908  0.142  0.741  1.0
  S  S16  1  0.577  0.095  0.022  1.0
  S  S17  1  0.905  0.482  0.022  1.0
  S  S18  1  0.518  0.423  0.022  1.0
  S  S19  1  0.423  0.905  0.522  1.0
  S  S20  1  0.095  0.518  0.522  1.0
  S  S21  1  0.482  0.577  0.522  1.0
  S  S22  1  0.333  0.667  0.001  1.0
  S  S23  1  0.667  0.333  0.501  1.0
[/CIF]
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