data_CaScBeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScBeBi
_chemical_formula_sum   'Ca1 Sc1 Be1 Bi1'
_cell_volume   98.64
_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  0.67  0.67  0.67  1.0
  Sc  Sc3  1  0.83  0.83  0.83  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.5  0.5  0.5  1.0

data_CaScBeBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaScBeBi
_chemical_formula_sum   'Ca3 Sc3 Be3 Bi3'
_cell_volume   295.92
_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  0.33  1.0
  Sc  Sc1  3  0.0  0.0  0.17  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.5  1.0

Ca Sc Be Bi
Ca Sc Be Bi 0 3 o o o 0 1 o o o 1 2 + + + 
CaBeScBi crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted linear geometry to three equivalent Be(1), one Sc(1), and one Bi(1) atom. All Ca(1)-Be(1) bond lengths are 2.99 Å. The Ca(1)-Sc(1) bond length is 2.11 Å. The Ca(1)-Bi(1) bond length is 2.11 Å. Be(1) is bonded to three equivalent Ca(1) and one Sc(1) atom to form BeCa3Sc trigonal pyramids that share corners with three equivalent Sc(1)CaBeBi3 trigonal bipyramids and corners with six equivalent Be(1)Ca3Sc trigonal pyramids. The Be(1)-Sc(1) bond length is 2.11 Å. Sc(1) is bonded to one Ca(1), one Be(1), and three equivalent Bi(1) atoms to form ScCaBeBi3 trigonal bipyramids that share corners with six equivalent Sc(1)CaBeBi3 trigonal bipyramids and corners with three equivalent Be(1)Ca3Sc trigonal pyramids. All Sc(1)-Bi(1) bond lengths are 2.99 Å. Bi(1) is bonded in a distorted single-bond geometry to one Ca(1) and three equivalent Sc(1) atoms.