The material structure described by Ca3Ni7B2 crystallizes in the trigonal R-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to one Ca(2), three equivalent Ni(2), and nine equivalent Ni(1) atoms. In the second Ca site, Ca(2) is bonded in a 20-coordinate geometry to two equivalent Ca(1), twelve equivalent Ni(1), and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to two equivalent Ca(2), three equivalent Ca(1), one Ni(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Ca(1) and six equivalent Ni(1) atoms to form edge-sharing NiCa6Ni6 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to three equivalent Ca(2) and six equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ca3Ni7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.629
_cell_length_b   7.629
_cell_length_c   7.629
_cell_angle_alpha   39.097
_cell_angle_beta   39.097
_cell_angle_gamma   39.097
_symmetry_Int_Tables_number   1
_cell_volume   158.849
_cell_formula_units_Z   1
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  0.645  0.645  0.645  1.0
  Ca  Ca1  1  0.355  0.355  0.355  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.060  0.573  0.060  1.0
  Ni  Ni4  1  0.060  0.060  0.573  1.0
  Ni  Ni5  1  0.573  0.060  0.060  1.0
  Ni  Ni6  1  0.427  0.940  0.940  1.0
  Ni  Ni7  1  0.940  0.940  0.427  1.0
  Ni  Ni8  1  0.940  0.427  0.940  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  B  B10  1  0.830  0.830  0.830  1.0
  B  B11  1  0.170  0.170  0.170  1.0
[/CIF]
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The material structure described by Ca3Ni7B2 crystallizes in the trigonal R-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to one Ca(2), three equivalent Ni(2), and nine equivalent Ni(1) atoms. In the second Ca site, Ca(2) is bonded in a 20-coordinate geometry to two equivalent Ca(1), twelve equivalent Ni(1), and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted L-shaped geometry to two equivalent Ca(2), three equivalent Ca(1), one Ni(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Ca(1) and six equivalent Ni(1) atoms to form edge-sharing NiCa6Ni6 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to three equivalent Ca(2) and six equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ca3Ni7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.629
_cell_length_b   7.629
_cell_length_c   7.629
_cell_angle_alpha   39.097
_cell_angle_beta   39.097
_cell_angle_gamma   39.097
_symmetry_Int_Tables_number   1
_cell_volume   158.849
_cell_formula_units_Z   1
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  0.645  0.645  0.645  1.0
  Ca  Ca1  1  0.355  0.355  0.355  1.0
  Ca  Ca2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.060  0.573  0.060  1.0
  Ni  Ni4  1  0.060  0.060  0.573  1.0
  Ni  Ni5  1  0.573  0.060  0.060  1.0
  Ni  Ni6  1  0.427  0.940  0.940  1.0
  Ni  Ni7  1  0.940  0.940  0.427  1.0
  Ni  Ni8  1  0.940  0.427  0.940  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  B  B10  1  0.830  0.830  0.830  1.0
  B  B11  1  0.170  0.170  0.170  1.0
[/CIF]
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