The material structure described by ThFe2SiC crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 4-coordinate geometry to three equivalent Si(1) and four equivalent C(1) atoms. Fe(1) is bonded in a single-bond geometry to three equivalent Si(1) and one C(1) atom. Si(1) is bonded in a 9-coordinate geometry to three equivalent Th(1) and six equivalent Fe(1) atoms. C(1) is bonded to four equivalent Th(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing CTh4Fe2 octahedra. The corner-sharing octahedral tilt angles are 27°. is represented by the CIF file [CIF]
data_ThFe2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.690
_cell_length_b   5.690
_cell_length_c   6.790
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   139.976
_symmetry_Int_Tables_number   1
_cell_volume   141.388
_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  0.059  0.941  0.250  1.0
  Th  Th1  1  0.941  0.059  0.750  1.0
  Fe  Fe2  1  0.336  0.664  0.061  1.0
  Fe  Fe3  1  0.336  0.664  0.439  1.0
  Fe  Fe4  1  0.664  0.336  0.939  1.0
  Fe  Fe5  1  0.664  0.336  0.561  1.0
  Si  Si6  1  0.775  0.225  0.250  1.0
  Si  Si7  1  0.225  0.775  0.750  1.0
  C  C8  1  0.500  0.500  0.500  1.0
  C  C9  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by ThFe2SiC crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 4-coordinate geometry to three equivalent Si(1) and four equivalent C(1) atoms. Fe(1) is bonded in a single-bond geometry to three equivalent Si(1) and one C(1) atom. Si(1) is bonded in a 9-coordinate geometry to three equivalent Th(1) and six equivalent Fe(1) atoms. C(1) is bonded to four equivalent Th(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing CTh4Fe2 octahedra. The corner-sharing octahedral tilt angles are 27°. is represented by the CIF file [CIF]
data_ThFe2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.690
_cell_length_b   5.690
_cell_length_c   6.790
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   139.976
_symmetry_Int_Tables_number   1
_cell_volume   141.388
_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  0.059  0.941  0.250  1.0
  Th  Th1  1  0.941  0.059  0.750  1.0
  Fe  Fe2  1  0.336  0.664  0.061  1.0
  Fe  Fe3  1  0.336  0.664  0.439  1.0
  Fe  Fe4  1  0.664  0.336  0.939  1.0
  Fe  Fe5  1  0.664  0.336  0.561  1.0
  Si  Si6  1  0.775  0.225  0.250  1.0
  Si  Si7  1  0.225  0.775  0.750  1.0
  C  C8  1  0.500  0.500  0.500  1.0
  C  C9  1  0.500  0.500  0.000  1.0
[/CIF]
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