data_CsBeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBeCu2
_chemical_formula_sum   'Cs1 Be1 Cu2'
_cell_volume   95.11
_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
  Cs  Cs1  1  0.62  0.62  0.62  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.81  0.81  0.81  1.0
  Cu  Cu3  1  0.43  0.43  0.43  1.0

data_CsBeCu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsBeCu2
_chemical_formula_sum   'Cs3 Be3 Cu6'
_cell_volume   285.33
_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
  Cs  Cs0  3  0.0  0.0  0.38  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.19  1.0
  Cu  Cu3  3  0.0  0.0  0.57  1.0

Cs Be Cu Cu
Cs Be Cu Cu 0 3 o o o 0 2 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 2 - - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 + o o 2 3 o + o 2 3 o o + 
CsBeCu2 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a distorted linear geometry to three equivalent Be(1), one Cu(1), and one Cu(2) atom. All Cs(1)-Be(1) bond lengths are 3.01 Å. The Cs(1)-Cu(1) bond length is 2.37 Å. The Cs(1)-Cu(2) bond length is 2.37 Å. Be(1) is bonded to three equivalent Cs(1) and one Cu(1) atom to form distorted corner-sharing BeCs3Cu trigonal pyramids. The Be(1)-Cu(1) bond length is 2.37 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted linear geometry to one Cs(1) and one Be(1) atom. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Cs(1) atom.