data_Ca5Cr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46
_cell_length_b   9.46
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Cr4
_chemical_formula_sum   'Ca10 Cr8'
_cell_volume   511.69
_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  0.36  0.82  0.96  1.0
  Ca  Ca1  1  0.74  0.0  0.96  1.0
  Ca  Ca2  1  0.63  0.37  0.96  1.0
  Ca  Ca3  1  0.37  0.37  0.65  1.0
  Ca  Ca4  1  0.72  0.0  0.65  1.0
  Ca  Ca5  1  0.64  0.82  0.65  1.0
  Ca  Ca6  1  0.0  0.46  0.3  1.0
  Ca  Ca7  1  0.73  0.73  0.0  1.0
  Ca  Ca8  1  0.73  0.73  0.3  1.0
  Ca  Ca9  1  0.0  0.46  0.0  1.0
  Cr  Cr10  1  0.0  0.0  0.3  1.0
  Cr  Cr11  1  0.0  0.0  0.0  1.0
  Cr  Cr12  1  0.7  0.94  0.96  1.0
  Cr  Cr13  1  0.06  0.0  0.96  1.0
  Cr  Cr14  1  0.97  0.25  0.96  1.0
  Cr  Cr15  1  0.03  0.25  0.65  1.0
  Cr  Cr16  1  0.4  0.0  0.65  1.0
  Cr  Cr17  1  0.3  0.94  0.65  1.0

data_Ca5Cr4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.61
_cell_length_b   9.46
_cell_length_c   9.46
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Cr4
_chemical_formula_sum   'Ca10 Cr8'
_cell_volume   511.69
_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  -0.0  0.0  0.46  1.0
  Ca  Ca1  1  -0.0  0.73  0.73  1.0
  Ca  Ca2  1  0.3  0.0  0.46  1.0
  Ca  Ca3  1  0.3  0.73  0.73  1.0
  Ca  Ca4  1  0.65  0.37  0.37  1.0
  Ca  Ca5  1  0.65  0.64  0.82  1.0
  Ca  Ca6  1  0.65  0.72  0.0  1.0
  Ca  Ca7  1  0.96  0.36  0.82  1.0
  Ca  Ca8  1  0.96  0.63  0.37  1.0
  Ca  Ca9  1  0.96  0.74  0.0  1.0
  Cr  Cr10  1  0.0  0.0  0.0  1.0
  Cr  Cr11  1  0.3  0.0  0.0  1.0
  Cr  Cr12  1  0.65  0.03  0.25  1.0
  Cr  Cr13  1  0.65  0.3  0.94  1.0
  Cr  Cr14  1  0.65  0.4  0.0  1.0
  Cr  Cr15  1  0.96  0.06  0.0  1.0
  Cr  Cr16  1  0.96  0.7  0.94  1.0
  Cr  Cr17  1  0.96  0.97  0.25  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Cr Cr Cr Cr Cr Cr Cr Cr
Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Cr Cr Cr Cr Cr Cr Cr Cr 0 16 o + o 0 17 o o o 0 12 o o o 1 12 o - o 1 14 o o o 2 16 o o o 2 3 o o o 2 8 o o + 2 7 o o + 2 9 + o + 3 15 o o o 3 16 o o o 3 5 o o o 4 5 o - o 6 9 o o o 7 12 o o - 7 8 o o o 9 14 - o - 10 11 o o o 10 13 o o - 11 13 o o - 14 15 + o o 16 17 o - o 
Ca5Cr4 crystallizes in the triclinic P1 space group. There are ten inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Cr(3), one Cr(7), and one Cr(8) atom. The Ca(1)-Cr(3) bond length is 2.81 Å. The Ca(1)-Cr(7) bond length is 2.56 Å. The Ca(1)-Cr(8) bond length is 2.51 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(5), one Cr(3), and one Cr(5) atom. The Ca(2)-Ca(5) bond length is 2.02 Å. The Ca(2)-Cr(3) bond length is 0.50 Å. The Ca(2)-Cr(5) bond length is 2.27 Å. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one Ca(10), one Ca(4), one Ca(8), and one Cr(7) atom. The Ca(3)-Ca(10) bond length is 3.17 Å. The Ca(3)-Ca(4) bond length is 3.19 Å. The Ca(3)-Ca(8) bond length is 3.05 Å. The Ca(3)-Cr(7) bond length is 3.68 Å. In the fourth Ca site, Ca(4) is bonded in a distorted single-bond geometry to one Ca(3) and one Cr(6) atom. The Ca(4)-Cr(6) bond length is 2.81 Å. In the fifth Ca site, Ca(5) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(6), one Cr(1), one Cr(3), one Cr(6), and one Cr(7) atom. The Ca(5)-Ca(6) bond length is 1.50 Å. The Ca(5)-Cr(1) bond length is 3.53 Å. The Ca(5)-Cr(3) bond length is 2.07 Å. The Ca(5)-Cr(6) bond length is 2.70 Å. The Ca(5)-Cr(7) bond length is 3.05 Å. In the sixth Ca site, Ca(6) is bonded in a 2-coordinate geometry to one Ca(5) and one Cr(3) atom. The Ca(6)-Cr(3) bond length is 2.25 Å. In the seventh Ca site, Ca(7) is bonded in a 2-coordinate geometry to one Ca(10) and one Cr(6) atom. The Ca(7)-Ca(10) bond length is 2.01 Å. The Ca(7)-Cr(6) bond length is 3.15 Å. In the eighth Ca site, Ca(8) is bonded in a 3-coordinate geometry to one Ca(3), one Ca(9), one Cr(2), and one Cr(3) atom. The Ca(8)-Ca(9) bond length is 2.01 Å. The Ca(8)-Cr(2) bond length is 2.57 Å. The Ca(8)-Cr(3) bond length is 2.17 Å. In the ninth Ca site, Ca(9) is bonded in a 2-coordinate geometry to one Ca(8) and one Cr(1) atom. The Ca(9)-Cr(1) bond length is 2.57 Å. In the tenth Ca site, Ca(10) is bonded in a distorted single-bond geometry to one Ca(3), one Ca(7), and one Cr(5) atom. The Ca(10)-Cr(5) bond length is 1.89 Å. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted L-shaped geometry to one Ca(5), one Ca(9), and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 2.01 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to one Ca(8), one Cr(1), and one Cr(4) atom. The Cr(2)-Cr(4) bond length is 0.63 Å. In the third Cr site, Cr(3) is bonded in a single-bond geometry to one Ca(1), one Ca(2), one Ca(5), one Ca(6), and one Ca(8) atom. In the fourth Cr site, Cr(4) is bonded in a single-bond geometry to one Cr(2) atom. In the fifth Cr site, Cr(5) is bonded in a 2-coordinate geometry to one Ca(10), one Ca(2), and one Cr(6) atom. The Cr(5)-Cr(6) bond length is 2.09 Å. In the sixth Cr site, Cr(6) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(5), one Ca(7), and one Cr(5) atom. In the seventh Cr site, Cr(7) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(3), one Ca(5), and one Cr(8) atom. The Cr(7)-Cr(8) bond length is 0.77 Å. In the eighth Cr site, Cr(8) is bonded in a 2-coordinate geometry to one Ca(1) and one Cr(7) atom.