data_CaLaTiBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTiBe
_chemical_formula_sum   'Ca1 La1 Ti1 Be1'
_cell_volume   93.55
_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  0.4  0.4  0.4  1.0
  La  La2  1  0.6  0.6  0.6  1.0
  Ti  Ti3  1  0.8  0.8  0.8  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_CaLaTiBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaTiBe
_chemical_formula_sum   'Ca3 La3 Ti3 Be3'
_cell_volume   280.64
_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  0.6  1.0
  La  La1  3  0.0  0.0  0.4  1.0
  Ti  Ti2  3  0.0  0.0  0.2  1.0
  Be  Be3  3  0.0  0.0  0.0  1.0

Ca La Ti Be
Ca La Ti Be 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 o o o 2 3 + + + 2 3 + + o 2 3 o + + 2 3 + o + 
CaBeLaTi crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent Be(1), one La(1), and three equivalent Ti(1) atoms. All Ca(1)-Be(1) bond lengths are 3.07 Å. The Ca(1)-La(1) bond length is 2.48 Å. All Ca(1)-Ti(1) bond lengths are 3.05 Å. Be(1) is bonded to three equivalent Ca(1), three equivalent La(1), and one Ti(1) atom to form distorted edge-sharing BeCa3La3Ti hexagonal pyramids. All Be(1)-La(1) bond lengths are 3.05 Å. The Be(1)-Ti(1) bond length is 2.48 Å. La(1) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Be(1), and one Ti(1) atom. The La(1)-Ti(1) bond length is 2.48 Å. Ti(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Be(1), and one La(1) atom.