data_CaCo6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   11.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   127.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo6Si
_chemical_formula_sum   'Ca4 Co24 Si4'
_cell_volume   403.61
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.96  0.74  0.71  1.0
  Ca  Ca1  1  0.96  0.26  0.71  1.0
  Ca  Ca2  1  0.96  0.0  0.53  1.0
  Ca  Ca3  1  0.96  0.0  0.88  1.0
  Co  Co4  1  0.96  0.87  0.84  1.0
  Co  Co5  1  0.71  0.7  0.0  1.0
  Co  Co6  1  0.22  0.3  0.0  1.0
  Co  Co7  1  0.96  0.13  0.84  1.0
  Co  Co8  1  0.22  0.7  0.0  1.0
  Co  Co9  1  0.71  0.3  0.0  1.0
  Co  Co10  1  0.96  0.0  0.0  1.0
  Co  Co11  1  0.23  0.73  0.26  1.0
  Co  Co12  1  0.23  0.27  0.26  1.0
  Co  Co13  1  0.96  0.87  0.57  1.0
  Co  Co14  1  0.7  0.27  0.15  1.0
  Co  Co15  1  0.23  0.73  0.15  1.0
  Co  Co16  1  0.96  0.13  0.57  1.0
  Co  Co17  1  0.23  0.27  0.15  1.0
  Co  Co18  1  0.7  0.73  0.15  1.0
  Co  Co19  1  0.96  0.0  0.71  1.0
  Co  Co20  1  0.22  0.3  0.41  1.0
  Co  Co21  1  0.22  0.7  0.41  1.0
  Co  Co22  1  0.0  0.0  0.0  1.0
  Co  Co23  1  0.7  0.73  0.26  1.0
  Co  Co24  1  0.7  0.27  0.26  1.0
  Co  Co25  1  0.0  0.0  0.71  1.0
  Co  Co26  1  0.71  0.3  0.41  1.0
  Co  Co27  1  0.71  0.7  0.41  1.0
  Si  Si28  1  0.96  0.6  0.0  1.0
  Si  Si29  1  0.96  0.4  0.0  1.0
  Si  Si30  1  0.0  0.0  0.39  1.0
  Si  Si31  1  0.0  0.0  0.02  1.0

data_CaCo6Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.93
_cell_length_b   6.66
_cell_length_c   11.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo6Si
_chemical_formula_sum   'Ca4 Co24 Si4'
_cell_volume   403.61
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.0  0.96  0.53  1.0
  Ca  Ca1  1  0.0  0.96  0.88  1.0
  Ca  Ca2  1  0.26  0.22  0.71  1.0
  Ca  Ca3  1  0.74  0.71  0.71  1.0
  Co  Co4  1  0.0  0.0  0.0  1.0
  Co  Co5  1  0.0  0.0  0.71  1.0
  Co  Co6  1  0.0  0.96  -0.0  1.0
  Co  Co7  1  0.0  0.96  0.71  1.0
  Co  Co8  1  0.13  0.09  0.57  1.0
  Co  Co9  1  0.13  0.09  0.84  1.0
  Co  Co10  1  0.27  0.5  0.15  1.0
  Co  Co11  1  0.27  0.5  0.26  1.0
  Co  Co12  1  0.27  0.96  0.15  1.0
  Co  Co13  1  0.27  0.96  0.26  1.0
  Co  Co14  1  0.3  0.0  0.0  1.0
  Co  Co15  1  0.3  0.0  0.41  1.0
  Co  Co16  1  0.3  0.52  0.0  1.0
  Co  Co17  1  0.3  0.52  0.41  1.0
  Co  Co18  1  0.7  0.41  0.0  1.0
  Co  Co19  1  0.7  0.41  0.41  1.0
  Co  Co20  1  0.7  0.93  0.0  1.0
  Co  Co21  1  0.7  0.93  0.41  1.0
  Co  Co22  1  0.73  0.43  0.15  1.0
  Co  Co23  1  0.73  0.43  0.26  1.0
  Co  Co24  1  0.73  0.97  0.15  1.0
  Co  Co25  1  0.73  0.97  0.26  1.0
  Co  Co26  1  0.87  0.84  0.57  1.0
  Co  Co27  1  0.87  0.84  0.84  1.0
  Si  Si28  1  0.0  0.0  0.02  1.0
  Si  Si29  1  0.0  0.0  0.39  1.0
  Si  Si30  1  0.4  0.37  -0.0  1.0
  Si  Si31  1  0.6  0.56  -0.0  1.0

Ca Ca Ca Ca Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Si Si Si Si
CaCo6Si crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Co(1), one Co(10), and one Co(22) atom. The Ca(1)-Co(1) bond length is 1.75 Å. The Ca(1)-Co(10) bond length is 1.75 Å. The Ca(1)-Co(22) bond length is 1.58 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Co(13), one Co(16), and one Co(4) atom. The Ca(2)-Co(13) bond length is 1.75 Å. The Ca(2)-Co(16) bond length is 1.71 Å. The Ca(2)-Co(4) bond length is 1.75 Å. In the third Ca site, Ca(3) is bonded in a distorted trigonal planar geometry to one Co(10), one Co(13), one Co(24), and one Si(3) atom. The Ca(3)-Co(10) bond length is 0.98 Å. The Ca(3)-Co(13) bond length is 0.98 Å. The Ca(3)-Co(24) bond length is 2.15 Å. The Ca(3)-Si(3) bond length is 1.62 Å. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to one Co(1), one Co(19), one Co(3), one Co(4), and one Co(7) atom. The Ca(4)-Co(1) bond length is 0.98 Å. The Ca(4)-Co(19) bond length is 1.38 Å. The Ca(4)-Co(3) bond length is 2.15 Å. The Ca(4)-Co(4) bond length is 0.98 Å. The Ca(4)-Co(7) bond length is 1.36 Å. There are twenty-four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Ca(4) atom. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one Co(15), one Co(3), one Co(7), and one Si(1) atom. The Co(2)-Co(15) bond length is 1.71 Å. The Co(2)-Co(3) bond length is 2.68 Å. The Co(2)-Co(7) bond length is 1.66 Å. The Co(2)-Si(1) bond length is 2.21 Å. In the third Co site, Co(3) is bonded in a 10-coordinate geometry to one Ca(4), one Co(14), one Co(19), one Co(2), one Co(4), one Co(5), one Co(6), one Co(7), one Si(2), and one Si(4) atom. The Co(3)-Co(14) bond length is 1.71 Å. The Co(3)-Co(19) bond length is 1.60 Å. The Co(3)-Co(4) bond length is 2.31 Å. The Co(3)-Co(5) bond length is 2.71 Å. The Co(3)-Co(6) bond length is 3.23 Å. The Co(3)-Co(7) bond length is 1.66 Å. The Co(3)-Si(2) bond length is 2.21 Å. The Co(3)-Si(4) bond length is 1.62 Å. In the fourth Co site, Co(4) is bonded in a distorted single-bond geometry to one Ca(2), one Ca(4), and one Co(3) atom. In the fifth Co site, Co(5) is bonded in a 3-coordinate geometry to one Co(12), one Co(3), one Si(1), and one Si(2) atom. The Co(5)-Co(12) bond length is 1.70 Å. The Co(5)-Si(1) bond length is 1.41 Å. The Co(5)-Si(2) bond length is 1.68 Å. In the sixth Co site, Co(6) is bonded in a 3-coordinate geometry to one Co(11), one Co(3), one Si(1), and one Si(2) atom. The Co(6)-Co(11) bond length is 1.70 Å. The Co(6)-Si(1) bond length is 1.68 Å. The Co(6)-Si(2) bond length is 1.41 Å. In the seventh Co site, Co(7) is bonded in a single-bond geometry to one Ca(4), one Co(19), one Co(2), and one Co(3) atom. The Co(7)-Co(19) bond length is 0.23 Å. In the eighth Co site, Co(8) is bonded in a distorted linear geometry to one Co(12) and one Co(18) atom. The Co(8)-Co(12) bond length is 1.29 Å. The Co(8)-Co(18) bond length is 1.70 Å. In the ninth Co site, Co(9) is bonded in a 3-coordinate geometry to one Co(14), one Co(17), and one Si(3) atom. The Co(9)-Co(14) bond length is 1.29 Å. The Co(9)-Co(17) bond length is 1.71 Å. The Co(9)-Si(3) bond length is 2.08 Å. In the tenth Co site, Co(10) is bonded in a distorted single-bond geometry to one Ca(1) and one Ca(3) atom. In the eleventh Co site, Co(11) is bonded in a distorted linear geometry to one Co(21) and one Co(6) atom. The Co(11)-Co(21) bond length is 1.29 Å. In the twelfth Co site, Co(12) is bonded in a distorted linear geometry to one Co(5) and one Co(8) atom. In the thirteenth Co site, Co(13) is bonded in a distorted single-bond geometry to one Ca(2) and one Ca(3) atom. In the fourteenth Co site, Co(14) is bonded in a 3-coordinate geometry to one Co(3), one Co(9), and one Si(4) atom. The Co(14)-Si(4) bond length is 2.08 Å. In the fifteenth Co site, Co(15) is bonded in a 2-coordinate geometry to one Co(2) and one Co(20) atom. The Co(15)-Co(20) bond length is 1.29 Å. In the sixteenth Co site, Co(16) is bonded in a single-bond geometry to one Ca(2) and one Co(22) atom. The Co(16)-Co(22) bond length is 0.23 Å. In the seventeenth Co site, Co(17) is bonded in a 2-coordinate geometry to one Co(9) and one Si(3) atom. The Co(17)-Si(3) bond length is 1.62 Å. In the eighteenth Co site, Co(18) is bonded in a distorted single-bond geometry to one Co(8) atom. In the nineteenth Co site, Co(19) is bonded in a distorted L-shaped geometry to one Ca(4), one Co(3), one Co(7), and one Si(4) atom. The Co(19)-Si(4) bond length is 0.25 Å. In the twentieth Co site, Co(20) is bonded in a 2-coordinate geometry to one Co(15) and one Co(24) atom. The Co(20)-Co(24) bond length is 1.71 Å. In the twenty-first Co site, Co(21) is bonded in a distorted linear geometry to one Co(11) and one Co(23) atom. The Co(21)-Co(23) bond length is 1.70 Å. In the twenty-second Co site, Co(22) is bonded in a single-bond geometry to one Ca(1) and one Co(16) atom. In the twenty-third Co site, Co(23) is bonded in a distorted single-bond geometry to one Co(21) atom. In the twenty-fourth Co site, Co(24) is bonded in a 3-coordinate geometry to one Ca(3), one Co(20), and one Si(3) atom. The Co(24)-Si(3) bond length is 1.76 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one Co(2), one Co(5), one Co(6), and one Si(2) atom. The Si(1)-Si(2) bond length is 1.31 Å. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one Co(3), one Co(5), one Co(6), and one Si(1) atom. In the third Si site, Si(3) is bonded in a distorted single-bond geometry to one Ca(3), one Co(17), one Co(24), and one Co(9) atom. In the fourth Si site, Si(4) is bonded in a distorted single-bond geometry to one Co(14), one Co(19), and one Co(3) atom.