data_Ca4BeV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4BeV
_chemical_formula_sum   'Ca4 Be1 V1'
_cell_volume   188.06
_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  0.68  0.68  0.41  1.0
  Ca  Ca2  1  0.68  0.41  0.68  1.0
  Ca  Ca3  1  0.41  0.68  0.68  1.0
  Ca  Ca4  1  0.41  0.41  0.41  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  V  V5  1  0.82  0.82  0.82  1.0

data_Ca4BeV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   15.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4BeV
_chemical_formula_sum   'Ca12 Be3 V3'
_cell_volume   564.17
_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  0.18  0.09  0.41  1.0
  Ca  Ca1  3  0.0  0.0  0.59  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  V  V3  3  0.0  0.0  0.18  1.0

Ca Ca Ca Ca Be V
Ca Ca Ca Ca Be V 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o - o 2 3 o o o 2 4 o + + 2 5 - o o 4 5 - - - 
Ca4BeV 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), two equivalent Ca(1), one Be(1), and two equivalent V(1) atoms. The Ca(1)-Ca(2) bond length is 3.04 Å. Both Ca(1)-Ca(1) bond lengths are 1.76 Å. The Ca(1)-Be(1) bond length is 2.94 Å. There is one shorter (3.17 Å) and one longer (3.73 Å) Ca(1)-V(1) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent V(1) atoms. All Ca(2)-V(1) bond lengths are 3.91 Å. Be(1) is bonded in a distorted tetrahedral geometry to three equivalent Ca(1) and one V(1) atom. The Be(1)-V(1) bond length is 2.82 Å. V(1) is bonded in a 10-coordinate geometry to three equivalent Ca(2), six equivalent Ca(1), and one Be(1) atom.