The material described by Nb4Co4Si7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to four equivalent Co(1), one Si(2), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to four equivalent Co(1), two equivalent Si(3), two equivalent Si(4), and three equivalent Si(1) atoms. Co(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Co(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms to form a mixture of distorted edge, face, and corner-sharing CoNb4Co2Si6 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), three equivalent Nb(2), and four equivalent Co(1) atoms. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Nb(1), four equivalent Co(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and two equivalent Si(3) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and four equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Nb4Co4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.187
_cell_length_b   9.187
_cell_length_c   9.186
_cell_angle_alpha   94.172
_cell_angle_beta   94.172
_cell_angle_gamma   148.704
_symmetry_Int_Tables_number   1
_cell_volume   387.822
_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
  Nb  Nb0  1  0.308  0.500  0.808  1.0
  Nb  Nb1  1  0.692  0.500  0.192  1.0
  Nb  Nb2  1  0.500  0.692  0.192  1.0
  Nb  Nb3  1  0.500  0.308  0.808  1.0
  Nb  Nb4  1  0.134  0.134  0.268  1.0
  Nb  Nb5  1  0.866  0.866  0.732  1.0
  Nb  Nb6  1  0.134  0.866  1.000  1.0
  Nb  Nb7  1  0.866  0.134  1.000  1.0
  Co  Co8  1  0.399  0.899  0.797  1.0
  Co  Co9  1  0.101  0.601  0.203  1.0
  Co  Co10  1  0.899  0.101  0.500  1.0
  Co  Co11  1  0.601  0.399  0.500  1.0
  Co  Co12  1  0.601  0.101  0.203  1.0
  Co  Co13  1  0.899  0.399  0.797  1.0
  Co  Co14  1  0.101  0.899  0.500  1.0
  Co  Co15  1  0.399  0.601  0.500  1.0
  Si  Si16  1  0.291  0.291  0.581  1.0
  Si  Si17  1  0.709  0.709  0.419  1.0
  Si  Si18  1  0.290  0.710  1.000  1.0
  Si  Si19  1  0.710  0.290  1.000  1.0
  Si  Si20  1  0.095  0.500  0.595  1.0
  Si  Si21  1  0.905  0.500  0.405  1.0
  Si  Si22  1  0.500  0.905  0.405  1.0
  Si  Si23  1  0.500  0.095  0.595  1.0
  Si  Si24  1  0.249  0.249  0.000  1.0
  Si  Si25  1  0.751  0.751  1.000  1.0
  Si  Si26  1  0.300  1.000  0.300  1.0
  Si  Si27  1  0.700  0.000  0.700  1.0
  Si  Si28  1  0.000  0.700  0.700  1.0
  Si  Si29  1  1.000  0.300  0.300  1.0
[/CIF]
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The material described by Nb4Co4Si7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to four equivalent Co(1), one Si(2), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to four equivalent Co(1), two equivalent Si(3), two equivalent Si(4), and three equivalent Si(1) atoms. Co(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Co(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms to form a mixture of distorted edge, face, and corner-sharing CoNb4Co2Si6 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), three equivalent Nb(2), and four equivalent Co(1) atoms. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one Nb(1), four equivalent Co(1), and one Si(2) atom. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and two equivalent Si(3) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), and four equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Nb4Co4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.187
_cell_length_b   9.187
_cell_length_c   9.186
_cell_angle_alpha   94.172
_cell_angle_beta   94.172
_cell_angle_gamma   148.704
_symmetry_Int_Tables_number   1
_cell_volume   387.822
_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
  Nb  Nb0  1  0.308  0.500  0.808  1.0
  Nb  Nb1  1  0.692  0.500  0.192  1.0
  Nb  Nb2  1  0.500  0.692  0.192  1.0
  Nb  Nb3  1  0.500  0.308  0.808  1.0
  Nb  Nb4  1  0.134  0.134  0.268  1.0
  Nb  Nb5  1  0.866  0.866  0.732  1.0
  Nb  Nb6  1  0.134  0.866  1.000  1.0
  Nb  Nb7  1  0.866  0.134  1.000  1.0
  Co  Co8  1  0.399  0.899  0.797  1.0
  Co  Co9  1  0.101  0.601  0.203  1.0
  Co  Co10  1  0.899  0.101  0.500  1.0
  Co  Co11  1  0.601  0.399  0.500  1.0
  Co  Co12  1  0.601  0.101  0.203  1.0
  Co  Co13  1  0.899  0.399  0.797  1.0
  Co  Co14  1  0.101  0.899  0.500  1.0
  Co  Co15  1  0.399  0.601  0.500  1.0
  Si  Si16  1  0.291  0.291  0.581  1.0
  Si  Si17  1  0.709  0.709  0.419  1.0
  Si  Si18  1  0.290  0.710  1.000  1.0
  Si  Si19  1  0.710  0.290  1.000  1.0
  Si  Si20  1  0.095  0.500  0.595  1.0
  Si  Si21  1  0.905  0.500  0.405  1.0
  Si  Si22  1  0.500  0.905  0.405  1.0
  Si  Si23  1  0.500  0.095  0.595  1.0
  Si  Si24  1  0.249  0.249  0.000  1.0
  Si  Si25  1  0.751  0.751  1.000  1.0
  Si  Si26  1  0.300  1.000  0.300  1.0
  Si  Si27  1  0.700  0.000  0.700  1.0
  Si  Si28  1  0.000  0.700  0.700  1.0
  Si  Si29  1  1.000  0.300  0.300  1.0
[/CIF]
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