data_CaBe2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Zn
_chemical_formula_sum   'Ca1 Be2 Zn1'
_cell_volume   62.75
_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  Ca2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.52  0.52  0.66  1.0
  Be  Be1  1  0.52  0.52  0.17  1.0
  Zn  Zn3  1  0.0  0.0  0.41  1.0

data_CaBe2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBe2Zn
_chemical_formula_sum   'Ca2 Be4 Zn2'
_cell_volume   125.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.02  0.5  0.17  1.0
  Be  Be2  2  0.02  0.5  0.66  1.0
  Zn  Zn3  2  0.0  0.0  0.41  1.0

Ca Be Be Zn
Ca Be Be Zn 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 3 3 + o o 3 3 o + o 
CaBe2Zn crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 4-coordinate geometry to four equivalent Be(1), four equivalent Be(2), and one Zn(1) atom. There are a spread of Ca(1)-Be(1) bond distances ranging from 3.14-3.23 Å. There are a spread of Ca(1)-Be(2) bond distances ranging from 2.39-2.51 Å. The Ca(1)-Zn(1) bond length is 2.83 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ca(1) and four equivalent Zn(1) atoms. There are a spread of Be(1)-Zn(1) bond distances ranging from 2.65-2.76 Å. In the second Be site, Be(2) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Zn(1) atoms. There are a spread of Be(2)-Zn(1) bond distances ranging from 2.65-2.76 Å. Zn(1) is bonded in a 9-coordinate geometry to one Ca(1), four equivalent Be(1), and four equivalent Be(2) atoms.