data_Ca4YBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4YBe
_chemical_formula_sum   'Ca4 Y1 Be1'
_cell_volume   216.43
_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  0.96  0.96  0.57  1.0
  Ca  Ca2  1  0.96  0.57  0.96  1.0
  Ca  Ca3  1  0.57  0.96  0.96  1.0
  Ca  Ca4  1  0.57  0.57  0.57  1.0
  Y  Y5  1  0.15  0.15  0.15  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Ca4YBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   16.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4YBe
_chemical_formula_sum   'Ca12 Y3 Be3'
_cell_volume   649.28
_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  9  0.21  0.41  0.84  1.0
  Ca  Ca1  3  0.0  0.0  0.43  1.0
  Y  Y2  3  0.0  0.0  0.85  1.0
  Be  Be3  3  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Y Be
Ca4BeY crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to two equivalent Ca(2), one Be(1), and one Y(1) atom. Both Ca(1)-Ca(2) bond lengths are 3.63 Å. The Ca(1)-Be(1) bond length is 3.19 Å. The Ca(1)-Y(1) bond length is 2.41 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to six equivalent Ca(1) atoms. Be(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one Y(1) atom. The Be(1)-Y(1) bond length is 2.44 Å. Y(1) is bonded in a trigonal pyramidal geometry to three equivalent Ca(1) and one Be(1) atom.