The crystal structure described by Ca5BC4Cl3 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent C(2), and two equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded to one C(2), two equivalent C(1), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to two equivalent C(1), two equivalent C(2), one Cl(2), and two equivalent Cl(1) atoms. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom. In the second C site, C(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(3) and three equivalent Ca(2) atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5BC4Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.293
_cell_length_b   7.293
_cell_length_c   18.689
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.101
_symmetry_Int_Tables_number   1
_cell_volume   510.490
_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  0.844  0.156  0.250  1.0
  Ca  Ca1  1  0.637  0.363  0.563  1.0
  Ca  Ca2  1  0.945  0.055  0.641  1.0
  Ca  Ca3  1  0.637  0.363  0.937  1.0
  Ca  Ca4  1  0.945  0.055  0.859  1.0
  Ca  Ca5  1  0.363  0.637  0.063  1.0
  Ca  Ca6  1  0.055  0.945  0.359  1.0
  Ca  Ca7  1  0.363  0.637  0.437  1.0
  Ca  Ca8  1  0.156  0.844  0.750  1.0
  Ca  Ca9  1  0.055  0.945  0.141  1.0
  B  B10  1  0.534  0.466  0.750  1.0
  B  B11  1  0.466  0.534  0.250  1.0
  C  C12  1  0.958  0.042  0.012  1.0
  C  C13  1  0.958  0.042  0.488  1.0
  C  C14  1  0.042  0.958  0.512  1.0
  C  C15  1  0.042  0.958  0.988  1.0
  C  C16  1  0.550  0.450  0.673  1.0
  C  C17  1  0.550  0.450  0.827  1.0
  C  C18  1  0.450  0.550  0.173  1.0
  C  C19  1  0.450  0.550  0.327  1.0
  Cl  Cl20  1  0.716  0.284  0.085  1.0
  Cl  Cl21  1  0.716  0.284  0.415  1.0
  Cl  Cl22  1  0.806  0.194  0.750  1.0
  Cl  Cl23  1  0.284  0.716  0.585  1.0
  Cl  Cl24  1  0.194  0.806  0.250  1.0
  Cl  Cl25  1  0.284  0.716  0.915  1.0
[/CIF]
.
The crystal structure described by Ca5BC4Cl3 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent B(1), four equivalent C(2), and two equivalent Cl(2) atoms. In the second Ca site, Ca(2) is bonded to one C(2), two equivalent C(1), and three equivalent Cl(1) atoms to form distorted edge-sharing CaC3Cl3 octahedra. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to two equivalent C(1), two equivalent C(2), one Cl(2), and two equivalent Cl(1) atoms. B(1) is bonded in a distorted linear geometry to two equivalent Ca(1) and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom. In the second C site, C(2) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(3) and three equivalent Ca(2) atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5BC4Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.293
_cell_length_b   7.293
_cell_length_c   18.689
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.101
_symmetry_Int_Tables_number   1
_cell_volume   510.490
_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  0.844  0.156  0.250  1.0
  Ca  Ca1  1  0.637  0.363  0.563  1.0
  Ca  Ca2  1  0.945  0.055  0.641  1.0
  Ca  Ca3  1  0.637  0.363  0.937  1.0
  Ca  Ca4  1  0.945  0.055  0.859  1.0
  Ca  Ca5  1  0.363  0.637  0.063  1.0
  Ca  Ca6  1  0.055  0.945  0.359  1.0
  Ca  Ca7  1  0.363  0.637  0.437  1.0
  Ca  Ca8  1  0.156  0.844  0.750  1.0
  Ca  Ca9  1  0.055  0.945  0.141  1.0
  B  B10  1  0.534  0.466  0.750  1.0
  B  B11  1  0.466  0.534  0.250  1.0
  C  C12  1  0.958  0.042  0.012  1.0
  C  C13  1  0.958  0.042  0.488  1.0
  C  C14  1  0.042  0.958  0.512  1.0
  C  C15  1  0.042  0.958  0.988  1.0
  C  C16  1  0.550  0.450  0.673  1.0
  C  C17  1  0.550  0.450  0.827  1.0
  C  C18  1  0.450  0.550  0.173  1.0
  C  C19  1  0.450  0.550  0.327  1.0
  Cl  Cl20  1  0.716  0.284  0.085  1.0
  Cl  Cl21  1  0.716  0.284  0.415  1.0
  Cl  Cl22  1  0.806  0.194  0.750  1.0
  Cl  Cl23  1  0.284  0.716  0.585  1.0
  Cl  Cl24  1  0.194  0.806  0.250  1.0
  Cl  Cl25  1  0.284  0.716  0.915  1.0
[/CIF]
.