The crystal structure described by Th7Fe3 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. In the second Th site, Th(3) is bonded in a water-like geometry to four equivalent Fe(1) atoms. In the third Th site, Th(2) is bonded in a 3-coordinate geometry to four equivalent Fe(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Th(1), four equivalent Th(2), and four equivalent Th(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th7Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.622
_cell_length_b   9.622
_cell_length_c   6.289
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   504.263
_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
  Th  Th0  1  0.333  0.667  0.024  1.0
  Th  Th1  1  0.667  0.333  0.524  1.0
  Th  Th2  1  0.124  0.876  0.255  1.0
  Th  Th3  1  0.248  0.124  0.755  1.0
  Th  Th4  1  0.876  0.752  0.755  1.0
  Th  Th5  1  0.124  0.248  0.255  1.0
  Th  Th6  1  0.752  0.876  0.255  1.0
  Th  Th7  1  0.876  0.124  0.755  1.0
  Th  Th8  1  0.541  0.459  0.059  1.0
  Th  Th9  1  0.083  0.541  0.559  1.0
  Th  Th10  1  0.459  0.917  0.559  1.0
  Th  Th11  1  0.541  0.083  0.059  1.0
  Th  Th12  1  0.917  0.459  0.059  1.0
  Th  Th13  1  0.459  0.541  0.559  1.0
  Fe  Fe14  1  0.816  0.184  0.287  1.0
  Fe  Fe15  1  0.633  0.816  0.787  1.0
  Fe  Fe16  1  0.184  0.367  0.787  1.0
  Fe  Fe17  1  0.816  0.633  0.287  1.0
  Fe  Fe18  1  0.367  0.184  0.287  1.0
  Fe  Fe19  1  0.184  0.816  0.787  1.0
[/CIF]
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The crystal structure described by Th7Fe3 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. In the second Th site, Th(3) is bonded in a water-like geometry to four equivalent Fe(1) atoms. In the third Th site, Th(2) is bonded in a 3-coordinate geometry to four equivalent Fe(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Th(1), four equivalent Th(2), and four equivalent Th(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th7Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.622
_cell_length_b   9.622
_cell_length_c   6.289
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   504.263
_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
  Th  Th0  1  0.333  0.667  0.024  1.0
  Th  Th1  1  0.667  0.333  0.524  1.0
  Th  Th2  1  0.124  0.876  0.255  1.0
  Th  Th3  1  0.248  0.124  0.755  1.0
  Th  Th4  1  0.876  0.752  0.755  1.0
  Th  Th5  1  0.124  0.248  0.255  1.0
  Th  Th6  1  0.752  0.876  0.255  1.0
  Th  Th7  1  0.876  0.124  0.755  1.0
  Th  Th8  1  0.541  0.459  0.059  1.0
  Th  Th9  1  0.083  0.541  0.559  1.0
  Th  Th10  1  0.459  0.917  0.559  1.0
  Th  Th11  1  0.541  0.083  0.059  1.0
  Th  Th12  1  0.917  0.459  0.059  1.0
  Th  Th13  1  0.459  0.541  0.559  1.0
  Fe  Fe14  1  0.816  0.184  0.287  1.0
  Fe  Fe15  1  0.633  0.816  0.787  1.0
  Fe  Fe16  1  0.184  0.367  0.787  1.0
  Fe  Fe17  1  0.816  0.633  0.287  1.0
  Fe  Fe18  1  0.367  0.184  0.287  1.0
  Fe  Fe19  1  0.184  0.816  0.787  1.0
[/CIF]
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