data_BeAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42
_cell_length_b   7.19
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAg
_chemical_formula_sum   'Be12 Ag12'
_cell_volume   314.11
_cell_formula_units_Z   12
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
  Be  Be12  1  0.84  0.28  0.3  1.0
  Be  Be13  1  0.58  0.91  0.89  1.0
  Be  Be14  1  0.58  0.87  0.3  1.0
  Be  Be15  1  0.84  0.31  0.89  1.0
  Be  Be16  1  0.33  0.28  0.3  1.0
  Be  Be17  1  0.08  0.91  0.89  1.0
  Be  Be18  1  0.08  0.69  0.3  1.0
  Be  Be19  1  0.33  0.5  0.89  1.0
  Be  Be20  1  0.69  0.39  0.0  1.0
  Be  Be21  1  0.73  0.8  0.6  1.0
  Be  Be22  1  0.73  0.8  0.0  1.0
  Be  Be23  1  0.69  0.39  0.6  1.0
  Ag  Ag0  1  0.86  0.0  0.3  1.0
  Ag  Ag1  1  0.55  0.19  0.89  1.0
  Ag  Ag2  1  0.55  0.6  0.3  1.0
  Ag  Ag3  1  0.86  0.59  0.89  1.0
  Ag  Ag4  1  0.32  0.78  0.3  1.0
  Ag  Ag5  1  0.1  0.41  0.89  1.0
  Ag  Ag6  1  0.1  0.18  0.3  1.0
  Ag  Ag7  1  0.32  0.01  0.89  1.0
  Ag  Ag8  1  0.39  0.39  0.0  1.0
  Ag  Ag9  1  0.03  0.8  0.6  1.0
  Ag  Ag10  1  0.03  0.8  0.0  1.0
  Ag  Ag11  1  0.39  0.39  0.6  1.0

data_BeAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   7.19
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAg
_chemical_formula_sum   'Be12 Ag12'
_cell_volume   314.11
_cell_formula_units_Z   12
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
  Be  Be0  1  -0.0  0.61  0.31  1.0
  Be  Be1  1  -0.0  0.2  0.27  1.0
  Be  Be2  1  0.11  0.09  0.42  1.0
  Be  Be3  1  0.11  0.09  0.92  1.0
  Be  Be4  1  0.11  0.5  0.67  1.0
  Be  Be5  1  0.11  0.69  0.16  1.0
  Be  Be6  1  0.4  0.2  0.27  1.0
  Be  Be7  1  0.4  0.61  0.31  1.0
  Be  Be8  1  0.7  0.13  0.42  1.0
  Be  Be9  1  0.7  0.31  0.92  1.0
  Be  Be10  1  0.7  0.72  0.67  1.0
  Be  Be11  1  0.7  0.72  0.16  1.0
  Ag  Ag12  1  -0.0  0.2  0.97  1.0
  Ag  Ag13  1  -0.0  0.61  0.61  1.0
  Ag  Ag14  1  0.11  0.41  0.14  1.0
  Ag  Ag15  1  0.11  0.59  0.9  1.0
  Ag  Ag16  1  0.11  0.81  0.45  1.0
  Ag  Ag17  1  0.11  0.99  0.68  1.0
  Ag  Ag18  1  0.4  0.2  0.97  1.0
  Ag  Ag19  1  0.4  0.61  0.61  1.0
  Ag  Ag20  1  0.7  0.22  0.68  1.0
  Ag  Ag21  1  0.7  0.4  0.45  1.0
  Ag  Ag22  1  0.7  0.82  0.9  1.0
  Ag  Ag23  1  0.7  1.0  0.14  1.0

Be Be Be Be Be Be Be Be Be Be Be Be Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag
BeAg crystallizes in the triclinic P1 space group. There are twelve inequivalent Be sites. In the first Be site, Be(1) is bonded in a 5-coordinate geometry to one Be(12), one Be(4), one Be(9), one Ag(1), and one Ag(7) atom. The Be(1)-Be(12) bond length is 2.17 Å. The Be(1)-Be(4) bond length is 2.11 Å. The Be(1)-Be(9) bond length is 2.17 Å. The Be(1)-Ag(1) bond length is 2.01 Å. The Be(1)-Ag(7) bond length is 2.28 Å. In the second Be site, Be(2) is bonded in a 5-coordinate geometry to one Be(10), one Be(11), one Be(3), one Ag(2), and one Ag(8) atom. The Be(2)-Be(10) bond length is 2.17 Å. The Be(2)-Be(11) bond length is 1.61 Å. The Be(2)-Be(3) bond length is 2.11 Å. The Be(2)-Ag(2) bond length is 2.01 Å. The Be(2)-Ag(8) bond length is 2.28 Å. In the third Be site, Be(3) is bonded in a 6-coordinate geometry to one Be(10), one Be(11), one Be(2), one Ag(1), one Ag(3), and one Ag(5) atom. The Be(3)-Be(10) bond length is 2.09 Å. The Be(3)-Be(11) bond length is 2.09 Å. The Be(3)-Ag(1) bond length is 2.57 Å. The Be(3)-Ag(3) bond length is 2.01 Å. The Be(3)-Ag(5) bond length is 2.28 Å. In the fourth Be site, Be(4) is bonded in a 3-coordinate geometry to one Be(1), one Be(12), one Be(9), one Ag(4), and one Ag(6) atom. The Be(4)-Be(12) bond length is 2.09 Å. The Be(4)-Be(9) bond length is 1.51 Å. The Be(4)-Ag(4) bond length is 2.01 Å. The Be(4)-Ag(6) bond length is 2.28 Å. In the fifth Be site, Be(5) is bonded in a distorted trigonal non-coplanar geometry to one Ag(12), one Ag(7), and one Ag(9) atom. The Be(5)-Ag(12) bond length is 1.79 Å. The Be(5)-Ag(7) bond length is 2.11 Å. The Be(5)-Ag(9) bond length is 1.79 Å. In the sixth Be site, Be(6) is bonded in a distorted single-bond geometry to one Ag(10), one Ag(11), and one Ag(8) atom. The Be(6)-Ag(10) bond length is 1.79 Å. The Be(6)-Ag(11) bond length is 1.06 Å. The Be(6)-Ag(8) bond length is 2.11 Å. In the seventh Be site, Be(7) is bonded in a 3-coordinate geometry to one Ag(10), one Ag(11), and one Ag(5) atom. The Be(7)-Ag(10) bond length is 1.79 Å. The Be(7)-Ag(11) bond length is 1.79 Å. The Be(7)-Ag(5) bond length is 2.08 Å. In the eighth Be site, Be(8) is bonded in a distorted single-bond geometry to one Ag(12), one Ag(6), and one Ag(9) atom. The Be(8)-Ag(12) bond length is 1.79 Å. The Be(8)-Ag(6) bond length is 2.08 Å. The Be(8)-Ag(9) bond length is 1.06 Å. In the ninth Be site, Be(9) is bonded in a 7-coordinate geometry to one Be(1), one Be(12), one Be(4), one Ag(2), one Ag(3), one Ag(4), and one Ag(9) atom. The Be(9)-Be(12) bond length is 2.10 Å. The Be(9)-Ag(2) bond length is 1.92 Å. The Be(9)-Ag(3) bond length is 2.40 Å. The Be(9)-Ag(4) bond length is 2.14 Å. The Be(9)-Ag(9) bond length is 2.51 Å. In the tenth Be site, Be(10) is bonded in a 7-coordinate geometry to one Be(11), one Be(2), one Be(3), one Ag(1), one Ag(10), one Ag(3), and one Ag(4) atom. The Be(10)-Be(11) bond length is 2.10 Å. The Be(10)-Ag(1) bond length is 2.40 Å. The Be(10)-Ag(10) bond length is 2.51 Å. The Be(10)-Ag(3) bond length is 2.59 Å. The Be(10)-Ag(4) bond length is 2.40 Å. In the eleventh Be site, Be(11) is bonded in a 7-coordinate geometry to one Be(10), one Be(2), one Be(3), one Ag(1), one Ag(11), one Ag(3), and one Ag(4) atom. The Be(11)-Ag(1) bond length is 2.40 Å. The Be(11)-Ag(11) bond length is 2.51 Å. The Be(11)-Ag(3) bond length is 2.59 Å. The Be(11)-Ag(4) bond length is 1.92 Å. In the twelfth Be site, Be(12) is bonded in a 7-coordinate geometry to one Be(1), one Be(4), one Be(9), one Ag(12), one Ag(2), one Ag(3), and one Ag(4) atom. The Be(12)-Ag(12) bond length is 2.51 Å. The Be(12)-Ag(2) bond length is 2.40 Å. The Be(12)-Ag(3) bond length is 2.40 Å. The Be(12)-Ag(4) bond length is 2.59 Å. There are twelve inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 1-coordinate geometry to one Be(1), one Be(10), one Be(11), and one Be(3) atom. In the second Ag site, Ag(2) is bonded in a 2-coordinate geometry to one Be(12), one Be(2), and one Be(9) atom. In the third Ag site, Ag(3) is bonded in a 3-coordinate geometry to one Be(10), one Be(11), one Be(12), one Be(3), and one Be(9) atom. In the fourth Ag site, Ag(4) is bonded in a 3-coordinate geometry to one Be(10), one Be(11), one Be(12), one Be(4), and one Be(9) atom. In the fifth Ag site, Ag(5) is bonded in a 2-coordinate geometry to one Be(3) and one Be(7) atom. In the sixth Ag site, Ag(6) is bonded in a distorted linear geometry to one Be(4) and one Be(8) atom. In the seventh Ag site, Ag(7) is bonded in a 2-coordinate geometry to one Be(1) and one Be(5) atom. In the eighth Ag site, Ag(8) is bonded in a 2-coordinate geometry to one Be(2) and one Be(6) atom. In the ninth Ag site, Ag(9) is bonded in a 2-coordinate geometry to one Be(5), one Be(8), and one Be(9) atom. In the tenth Ag site, Ag(10) is bonded in a 2-coordinate geometry to one Be(10), one Be(6), and one Be(7) atom. In the eleventh Ag site, Ag(11) is bonded in a 2-coordinate geometry to one Be(11), one Be(6), and one Be(7) atom. In the twelfth Ag site, Ag(12) is bonded in a distorted bent 150 degrees geometry to one Be(12), one Be(5), and one Be(8) atom.