data_NaBe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Cu
_chemical_formula_sum   'Na1 Be2 Cu1'
_cell_volume   52.3
_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
  Na  Na3  1  0.0  0.0  0.35  1.0
  Be  Be0  1  0.36  0.36  0.61  1.0
  Be  Be1  1  0.0  0.0  0.68  1.0
  Cu  Cu2  1  0.36  0.36  0.98  1.0

data_NaBe2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaBe2Cu
_chemical_formula_sum   'Na2 Be4 Cu2'
_cell_volume   104.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.0  0.0  0.35  1.0
  Be  Be1  2  0.0  0.0  0.68  1.0
  Be  Be2  2  0.36  0.0  0.61  1.0
  Cu  Cu3  2  0.36  0.0  0.98  1.0

Na Be Be Cu
Na Be Be Cu 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 0 0 o + o 0 3 o o - 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 - o o 3 3 + o o 3 3 o + o 
NaBe2Cu crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 13-coordinate geometry to four equivalent Na(1), one Be(2), four equivalent Be(1), and four equivalent Cu(1) atoms. All Na(1)-Na(1) bond lengths are 2.72 Å. The Na(1)-Be(2) bond length is 2.35 Å. There are a spread of Na(1)-Be(1) bond distances ranging from 2.30-3.08 Å. There are a spread of Na(1)-Cu(1) bond distances ranging from 2.93-3.57 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 2-coordinate geometry to four equivalent Na(1), three equivalent Be(2), and one Cu(1) atom. There is one shorter (1.47 Å) and two longer (2.06 Å) Be(1)-Be(2) bond lengths. The Be(1)-Cu(1) bond length is 2.65 Å. In the second Be site, Be(2) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Be(1), and three equivalent Cu(1) atoms. There is one shorter (2.55 Å) and two longer (2.93 Å) Be(2)-Cu(1) bond lengths. Cu(1) is bonded in a 12-coordinate geometry to four equivalent Na(1), one Be(1), three equivalent Be(2), and four equivalent Cu(1) atoms. All Cu(1)-Cu(1) bond lengths are 2.72 Å.