data_YBeZn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBeZn4
_chemical_formula_sum   'Y1 Be1 Zn4'
_cell_volume   101.07
_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
  Y  Y1  1  0.55  0.55  0.55  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.62  0.77  0.62  1.0
  Zn  Zn3  1  0.77  0.62  0.62  1.0
  Zn  Zn4  1  0.77  0.77  0.77  1.0
  Zn  Zn5  1  0.62  0.62  0.77  1.0

data_YBeZn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YBeZn4
_chemical_formula_sum   'Y3 Be3 Zn12'
_cell_volume   303.21
_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
  Y  Y0  3  0.0  0.0  0.45  1.0
  Be  Be1  3  0.0  0.0  -0.0  1.0
  Zn  Zn2  9  0.05  0.1  0.33  1.0
  Zn  Zn3  3  0.0  0.0  0.23  1.0

Y Be Zn Zn Zn Zn
BeYZn4 crystallizes in the trigonal R3m space group. Be(1) is bonded in a 7-coordinate geometry to one Zn(2) and six equivalent Zn(1) atoms. The Be(1)-Zn(2) bond length is 2.91 Å. All Be(1)-Zn(1) bond lengths are 2.82 Å. Y(1) is bonded in a 6-coordinate geometry to three equivalent Zn(1) and three equivalent Zn(2) atoms. All Y(1)-Zn(1) bond lengths are 1.68 Å. All Y(1)-Zn(2) bond lengths are 3.31 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a 7-coordinate geometry to one Be(1), three equivalent Y(1), and three equivalent Zn(1) atoms. All Zn(2)-Zn(1) bond lengths are 1.37 Å. In the second Zn site, Zn(1) is bonded in a 2-coordinate geometry to two equivalent Be(1), one Y(1), one Zn(2), and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 0.79 Å.