data_Ca2ScBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScBe
_chemical_formula_sum   'Ca2 Sc1 Be1'
_cell_volume   102.37
_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  0.57  0.57  0.57  1.0
  Ca  Ca2  1  0.71  0.71  0.71  1.0
  Sc  Sc3  1  0.86  0.86  0.86  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Ca2ScBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2ScBe
_chemical_formula_sum   'Ca6 Sc3 Be3'
_cell_volume   307.1
_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  0.29  1.0
  Ca  Ca1  3  0.0  0.0  0.43  1.0
  Sc  Sc2  3  0.0  0.0  0.14  1.0
  Be  Be3  3  0.0  0.0  -0.0  1.0

Ca Ca Sc Be
Ca Ca Sc Be 0 1 o o o 1 2 o o o 2 3 + + + 
Ca2BeSc crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Ca(2) and three equivalent Sc(1) atoms. The Ca(1)-Ca(2) bond length is 1.85 Å. All Ca(1)-Sc(1) bond lengths are 3.09 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Sc(1) atom. The Ca(2)-Sc(1) bond length is 1.85 Å. Be(1) is bonded in a distorted single-bond geometry to one Sc(1) atom. The Be(1)-Sc(1) bond length is 1.85 Å. Sc(1) is bonded in a distorted linear geometry to one Ca(2), three equivalent Ca(1), and one Be(1) atom.