The material described by Ca4Ir8P7 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 15-coordinate geometry to one Ir(4), one Ir(5), two equivalent Ir(2), two equivalent Ir(7), three equivalent Ir(1), two equivalent P(1), two equivalent P(4), and two equivalent P(7) atoms. In the second Ca site, Ca(2) is bonded in a 15-coordinate geometry to one Ir(3), one Ir(7), two equivalent Ir(2), two equivalent Ir(8), three equivalent Ir(5), two equivalent P(2), two equivalent P(6), and two equivalent P(7) atoms. In the third Ca site, Ca(3) is bonded in a 14-coordinate geometry to one Ir(4), one Ir(8), two equivalent Ir(2), three equivalent Ir(3), one P(5), two equivalent P(2), two equivalent P(3), and two equivalent P(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 1-coordinate geometry to one Ir(1), one Ir(8), two equivalent Ir(4), one P(6), two equivalent P(1), two equivalent P(3), and two equivalent P(5) atoms. There are eight inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Ca(4), three equivalent Ca(1), two equivalent Ir(1), two equivalent Ir(4), one P(4), and three equivalent P(1) atoms to form distorted face-sharing IrCa4P4Ir4 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), one P(2), one P(4), and one P(7) atom. In the third Ir site, Ir(3) is bonded to one Ca(2), three equivalent Ca(3), two equivalent Ir(3), two equivalent Ir(8), one P(3), and three equivalent P(2) atoms to form distorted face-sharing IrCa4P4Ir4 cuboctahedra. In the fourth Ir site, Ir(4) is bonded in a 10-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(4), two equivalent Ir(1), one P(1), one P(5), and two equivalent P(4) atoms. In the fifth Ir site, Ir(5) is bonded in a 12-coordinate geometry to one Ca(1), three equivalent Ca(2), two equivalent Ir(5), two equivalent Ir(7), one P(6), and three equivalent P(7) atoms. In the sixth Ir site, Ir(6) is bonded in a 4-coordinate geometry to one P(3) and three equivalent P(5) atoms. In the seventh Ir site, Ir(7) is bonded in a 7-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ir(5), one P(1), one P(7), and two equivalent P(6) atoms. In the eighth Ir site, Ir(8) is bonded in a 10-coordinate geometry to one Ca(3), one Ca(4), two equivalent Ca(2), two equivalent Ir(3), one P(2), one P(6), and two equivalent P(3) atoms. There are seven inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(4), one Ir(4), one Ir(7), and three equivalent Ir(1) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ir(2), one Ir(8), and three equivalent Ir(3) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to two equivalent Ca(3), two equivalent Ca(4), one Ir(3), one Ir(6), and two equivalent Ir(8) atoms. In the fourth P site, P(4) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), one Ir(1), one Ir(2), and two equivalent Ir(4) atoms. In the fifth P site, P(5) is bonded in a 7-coordinate geometry to one Ca(3), two equivalent Ca(4), one Ir(4), and three equivalent Ir(6) atoms. In the sixth P site, P(6) is bonded in a 7-coordinate geometry to one Ca(4), two equivalent Ca(2), one Ir(5), one Ir(8), and two equivalent Ir(7) atoms. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ir(2), one Ir(7), and three equivalent Ir(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4P7Ir8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.958
_cell_length_b   12.559
_cell_length_c   13.092
_cell_angle_alpha   81.079
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   642.850
_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
  Ca  Ca0  1  0.750  0.786  0.566  1.0
  Ca  Ca1  1  0.250  0.214  0.434  1.0
  Ca  Ca2  1  0.750  0.486  0.709  1.0
  Ca  Ca3  1  0.250  0.514  0.291  1.0
  Ca  Ca4  1  0.750  0.716  0.894  1.0
  Ca  Ca5  1  0.250  0.103  0.792  1.0
  Ca  Ca6  1  0.750  0.897  0.208  1.0
  Ca  Ca7  1  0.250  0.284  0.106  1.0
  P  P8  1  0.250  0.909  0.412  1.0
  P  P9  1  0.750  0.471  0.128  1.0
  P  P10  1  0.250  0.529  0.872  1.0
  P  P11  1  0.750  0.091  0.588  1.0
  P  P12  1  0.250  0.741  0.080  1.0
  P  P13  1  0.750  0.259  0.920  1.0
  P  P14  1  0.750  0.155  0.281  1.0
  P  P15  1  0.250  0.845  0.719  1.0
  P  P16  1  0.250  0.056  0.099  1.0
  P  P17  1  0.750  0.944  0.901  1.0
  P  P18  1  0.250  0.310  0.688  1.0
  P  P19  1  0.750  0.690  0.312  1.0
  P  P20  1  0.250  0.610  0.562  1.0
  P  P21  1  0.750  0.390  0.438  1.0
  Ir  Ir22  1  0.250  0.986  0.575  1.0
  Ir  Ir23  1  0.750  0.014  0.425  1.0
  Ir  Ir24  1  0.250  0.663  0.727  1.0
  Ir  Ir25  1  0.750  0.337  0.273  1.0
  Ir  Ir26  1  0.250  0.554  0.049  1.0
  Ir  Ir27  1  0.750  0.446  0.951  1.0
  Ir  Ir28  1  0.250  0.061  0.274  1.0
  Ir  Ir29  1  0.750  0.939  0.726  1.0
  Ir  Ir30  1  0.250  0.423  0.528  1.0
  Ir  Ir31  1  0.750  0.577  0.472  1.0
  Ir  Ir32  1  0.250  0.917  0.999  1.0
  Ir  Ir33  1  0.750  0.083  0.001  1.0
  Ir  Ir34  1  0.250  0.729  0.396  1.0
  Ir  Ir35  1  0.750  0.271  0.604  1.0
  Ir  Ir36  1  0.250  0.339  0.858  1.0
  Ir  Ir37  1  0.750  0.661  0.142  1.0
[/CIF]
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The material described by Ca4Ir8P7 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 15-coordinate geometry to one Ir(4), one Ir(5), two equivalent Ir(2), two equivalent Ir(7), three equivalent Ir(1), two equivalent P(1), two equivalent P(4), and two equivalent P(7) atoms. In the second Ca site, Ca(2) is bonded in a 15-coordinate geometry to one Ir(3), one Ir(7), two equivalent Ir(2), two equivalent Ir(8), three equivalent Ir(5), two equivalent P(2), two equivalent P(6), and two equivalent P(7) atoms. In the third Ca site, Ca(3) is bonded in a 14-coordinate geometry to one Ir(4), one Ir(8), two equivalent Ir(2), three equivalent Ir(3), one P(5), two equivalent P(2), two equivalent P(3), and two equivalent P(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 1-coordinate geometry to one Ir(1), one Ir(8), two equivalent Ir(4), one P(6), two equivalent P(1), two equivalent P(3), and two equivalent P(5) atoms. There are eight inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Ca(4), three equivalent Ca(1), two equivalent Ir(1), two equivalent Ir(4), one P(4), and three equivalent P(1) atoms to form distorted face-sharing IrCa4P4Ir4 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), one P(2), one P(4), and one P(7) atom. In the third Ir site, Ir(3) is bonded to one Ca(2), three equivalent Ca(3), two equivalent Ir(3), two equivalent Ir(8), one P(3), and three equivalent P(2) atoms to form distorted face-sharing IrCa4P4Ir4 cuboctahedra. In the fourth Ir site, Ir(4) is bonded in a 10-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(4), two equivalent Ir(1), one P(1), one P(5), and two equivalent P(4) atoms. In the fifth Ir site, Ir(5) is bonded in a 12-coordinate geometry to one Ca(1), three equivalent Ca(2), two equivalent Ir(5), two equivalent Ir(7), one P(6), and three equivalent P(7) atoms. In the sixth Ir site, Ir(6) is bonded in a 4-coordinate geometry to one P(3) and three equivalent P(5) atoms. In the seventh Ir site, Ir(7) is bonded in a 7-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ir(5), one P(1), one P(7), and two equivalent P(6) atoms. In the eighth Ir site, Ir(8) is bonded in a 10-coordinate geometry to one Ca(3), one Ca(4), two equivalent Ca(2), two equivalent Ir(3), one P(2), one P(6), and two equivalent P(3) atoms. There are seven inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(4), one Ir(4), one Ir(7), and three equivalent Ir(1) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ir(2), one Ir(8), and three equivalent Ir(3) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to two equivalent Ca(3), two equivalent Ca(4), one Ir(3), one Ir(6), and two equivalent Ir(8) atoms. In the fourth P site, P(4) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), one Ir(1), one Ir(2), and two equivalent Ir(4) atoms. In the fifth P site, P(5) is bonded in a 7-coordinate geometry to one Ca(3), two equivalent Ca(4), one Ir(4), and three equivalent Ir(6) atoms. In the sixth P site, P(6) is bonded in a 7-coordinate geometry to one Ca(4), two equivalent Ca(2), one Ir(5), one Ir(8), and two equivalent Ir(7) atoms. In the seventh P site, P(7) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ir(2), one Ir(7), and three equivalent Ir(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4P7Ir8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.958
_cell_length_b   12.559
_cell_length_c   13.092
_cell_angle_alpha   81.079
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   642.850
_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
  Ca  Ca0  1  0.750  0.786  0.566  1.0
  Ca  Ca1  1  0.250  0.214  0.434  1.0
  Ca  Ca2  1  0.750  0.486  0.709  1.0
  Ca  Ca3  1  0.250  0.514  0.291  1.0
  Ca  Ca4  1  0.750  0.716  0.894  1.0
  Ca  Ca5  1  0.250  0.103  0.792  1.0
  Ca  Ca6  1  0.750  0.897  0.208  1.0
  Ca  Ca7  1  0.250  0.284  0.106  1.0
  P  P8  1  0.250  0.909  0.412  1.0
  P  P9  1  0.750  0.471  0.128  1.0
  P  P10  1  0.250  0.529  0.872  1.0
  P  P11  1  0.750  0.091  0.588  1.0
  P  P12  1  0.250  0.741  0.080  1.0
  P  P13  1  0.750  0.259  0.920  1.0
  P  P14  1  0.750  0.155  0.281  1.0
  P  P15  1  0.250  0.845  0.719  1.0
  P  P16  1  0.250  0.056  0.099  1.0
  P  P17  1  0.750  0.944  0.901  1.0
  P  P18  1  0.250  0.310  0.688  1.0
  P  P19  1  0.750  0.690  0.312  1.0
  P  P20  1  0.250  0.610  0.562  1.0
  P  P21  1  0.750  0.390  0.438  1.0
  Ir  Ir22  1  0.250  0.986  0.575  1.0
  Ir  Ir23  1  0.750  0.014  0.425  1.0
  Ir  Ir24  1  0.250  0.663  0.727  1.0
  Ir  Ir25  1  0.750  0.337  0.273  1.0
  Ir  Ir26  1  0.250  0.554  0.049  1.0
  Ir  Ir27  1  0.750  0.446  0.951  1.0
  Ir  Ir28  1  0.250  0.061  0.274  1.0
  Ir  Ir29  1  0.750  0.939  0.726  1.0
  Ir  Ir30  1  0.250  0.423  0.528  1.0
  Ir  Ir31  1  0.750  0.577  0.472  1.0
  Ir  Ir32  1  0.250  0.917  0.999  1.0
  Ir  Ir33  1  0.750  0.083  0.001  1.0
  Ir  Ir34  1  0.250  0.729  0.396  1.0
  Ir  Ir35  1  0.750  0.271  0.604  1.0
  Ir  Ir36  1  0.250  0.339  0.858  1.0
  Ir  Ir37  1  0.750  0.661  0.142  1.0
[/CIF]
.