data_CaZrBePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrBePb
_chemical_formula_sum   'Ca1 Zr1 Be1 Pb1'
_cell_volume   90.59
_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  Ca1  1  0.35  0.35  0.35  1.0
  Zr  Zr3  1  0.78  0.78  0.78  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.56  0.56  0.56  1.0

data_CaZrBePb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZrBePb
_chemical_formula_sum   'Ca3 Zr3 Be3 Pb3'
_cell_volume   271.77
_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  0.65  1.0
  Zr  Zr1  3  0.0  0.0  0.22  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Pb  Pb3  3  0.0  0.0  0.44  1.0

Ca Zr Be Pb
CaBeZrPb crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), three equivalent Zr(1), and four equivalent Pb(1) atoms. All Ca(1)-Be(1) bond lengths are 2.92 Å. All Ca(1)-Zr(1) bond lengths are 3.17 Å. There is one shorter (2.69 Å) and three longer (3.24 Å) Ca(1)-Pb(1) bond lengths. Be(1) is bonded to three equivalent Ca(1) and four equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing BeCa3Zr4 trigonal pyramids. There is one shorter (2.69 Å) and three longer (3.24 Å) Be(1)-Zr(1) bond lengths. Zr(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), four equivalent Be(1), and four equivalent Pb(1) atoms. There is one shorter (2.69 Å) and three longer (3.24 Å) Zr(1)-Pb(1) bond lengths. Pb(1) is bonded in a 2-coordinate geometry to four equivalent Ca(1) and four equivalent Zr(1) atoms.