data_CaZr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr7
_chemical_formula_sum   'Ca1 Zr7'
_cell_volume   192.75
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.29  0.58  0.29  1.0
  Zr  Zr2  1  0.58  0.29  0.29  1.0
  Zr  Zr3  1  0.29  0.29  0.0  1.0
  Zr  Zr4  1  0.29  0.0  0.29  1.0
  Zr  Zr5  1  0.0  0.29  0.29  1.0
  Zr  Zr6  1  0.29  0.29  0.58  1.0
  Zr  Zr7  1  0.58  0.58  0.58  1.0

data_CaZr7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   15.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZr7
_chemical_formula_sum   'Ca3 Zr21'
_cell_volume   578.26
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zr  Zr1  9  0.1  0.19  0.61  1.0
  Zr  Zr2  9  0.19  0.1  0.81  1.0
  Zr  Zr3  3  0.0  0.0  0.42  1.0

Ca Zr Zr Zr Zr Zr Zr Zr
CaZr7 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a trigonal non-coplanar geometry to three equivalent Zr(1) and nine equivalent Zr(2) atoms. All Ca(1)-Zr(1) bond lengths are 2.80 Å. There are three shorter (3.28 Å) and six longer (3.99 Å) Ca(1)-Zr(2) bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(2) atoms. All Zr(3)-Zr(2) bond lengths are 2.80 Å. In the second Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Zr(1), and three equivalent Zr(2) atoms. Both Zr(1)-Zr(1) bond lengths are 1.90 Å. There is one shorter (2.69 Å) and two longer (3.28 Å) Zr(1)-Zr(2) bond lengths. In the third Zr site, Zr(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), one Zr(3), two equivalent Zr(2), and three equivalent Zr(1) atoms. Both Zr(2)-Zr(2) bond lengths are 1.90 Å.