The compound described by Ta4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to two equivalent Si(2), two equivalent Si(4), and three equivalent Si(1) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. Fe(1) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ta(2), three equivalent Ta(1), and four equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), and four equivalent Fe(1) atoms. In the third Si site, Si(3) is bonded in a 6-coordinate geometry to one Ta(2), four equivalent Fe(1), and one Si(3) atom. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to four equivalent Ta(1), four equivalent Ta(2), and two equivalent Si(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4Fe4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.228
_cell_length_b   9.228
_cell_length_c   9.228
_cell_angle_alpha   94.221
_cell_angle_beta   94.221
_cell_angle_gamma   148.517
_symmetry_Int_Tables_number   1
_cell_volume   394.947
_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
  Ta  Ta0  1  0.135  0.135  0.271  1.0
  Ta  Ta1  1  0.865  0.865  0.729  1.0
  Ta  Ta2  1  0.865  0.135  0.000  1.0
  Ta  Ta3  1  0.135  0.865  0.000  1.0
  Ta  Ta4  1  0.500  0.692  0.192  1.0
  Ta  Ta5  1  0.500  0.308  0.808  1.0
  Ta  Ta6  1  0.308  0.500  0.808  1.0
  Ta  Ta7  1  0.692  0.500  0.192  1.0
  Fe  Fe8  1  0.400  0.900  0.800  1.0
  Fe  Fe9  1  0.100  0.600  0.200  1.0
  Fe  Fe10  1  0.100  0.900  0.500  1.0
  Fe  Fe11  1  0.400  0.600  0.500  1.0
  Fe  Fe12  1  0.600  0.400  0.500  1.0
  Fe  Fe13  1  0.900  0.100  0.500  1.0
  Fe  Fe14  1  0.900  0.400  0.800  1.0
  Fe  Fe15  1  0.600  0.100  0.200  1.0
  Si  Si16  1  0.291  0.291  0.582  1.0
  Si  Si17  1  0.709  0.709  0.418  1.0
  Si  Si18  1  0.709  0.291  0.000  1.0
  Si  Si19  1  0.291  0.709  0.000  1.0
  Si  Si20  1  0.000  0.298  0.298  1.0
  Si  Si21  1  0.000  0.702  0.702  1.0
  Si  Si22  1  0.702  0.000  0.702  1.0
  Si  Si23  1  0.298  0.000  0.298  1.0
  Si  Si24  1  0.500  0.906  0.406  1.0
  Si  Si25  1  0.500  0.094  0.594  1.0
  Si  Si26  1  0.094  0.500  0.594  1.0
  Si  Si27  1  0.906  0.500  0.406  1.0
  Si  Si28  1  0.751  0.751  0.000  1.0
  Si  Si29  1  0.249  0.249  0.000  1.0
[/CIF]
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The compound described by Ta4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to two equivalent Si(2), two equivalent Si(4), and three equivalent Si(1) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. Fe(1) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ta(2), three equivalent Ta(1), and four equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), and four equivalent Fe(1) atoms. In the third Si site, Si(3) is bonded in a 6-coordinate geometry to one Ta(2), four equivalent Fe(1), and one Si(3) atom. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to four equivalent Ta(1), four equivalent Ta(2), and two equivalent Si(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4Fe4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.228
_cell_length_b   9.228
_cell_length_c   9.228
_cell_angle_alpha   94.221
_cell_angle_beta   94.221
_cell_angle_gamma   148.517
_symmetry_Int_Tables_number   1
_cell_volume   394.947
_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
  Ta  Ta0  1  0.135  0.135  0.271  1.0
  Ta  Ta1  1  0.865  0.865  0.729  1.0
  Ta  Ta2  1  0.865  0.135  0.000  1.0
  Ta  Ta3  1  0.135  0.865  0.000  1.0
  Ta  Ta4  1  0.500  0.692  0.192  1.0
  Ta  Ta5  1  0.500  0.308  0.808  1.0
  Ta  Ta6  1  0.308  0.500  0.808  1.0
  Ta  Ta7  1  0.692  0.500  0.192  1.0
  Fe  Fe8  1  0.400  0.900  0.800  1.0
  Fe  Fe9  1  0.100  0.600  0.200  1.0
  Fe  Fe10  1  0.100  0.900  0.500  1.0
  Fe  Fe11  1  0.400  0.600  0.500  1.0
  Fe  Fe12  1  0.600  0.400  0.500  1.0
  Fe  Fe13  1  0.900  0.100  0.500  1.0
  Fe  Fe14  1  0.900  0.400  0.800  1.0
  Fe  Fe15  1  0.600  0.100  0.200  1.0
  Si  Si16  1  0.291  0.291  0.582  1.0
  Si  Si17  1  0.709  0.709  0.418  1.0
  Si  Si18  1  0.709  0.291  0.000  1.0
  Si  Si19  1  0.291  0.709  0.000  1.0
  Si  Si20  1  0.000  0.298  0.298  1.0
  Si  Si21  1  0.000  0.702  0.702  1.0
  Si  Si22  1  0.702  0.000  0.702  1.0
  Si  Si23  1  0.298  0.000  0.298  1.0
  Si  Si24  1  0.500  0.906  0.406  1.0
  Si  Si25  1  0.500  0.094  0.594  1.0
  Si  Si26  1  0.094  0.500  0.594  1.0
  Si  Si27  1  0.906  0.500  0.406  1.0
  Si  Si28  1  0.751  0.751  0.000  1.0
  Si  Si29  1  0.249  0.249  0.000  1.0
[/CIF]
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