data_BeHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2As
_chemical_formula_sum   'Be1 Hg2 As1'
_cell_volume   78.63
_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
  Be  Be1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.14  0.0  0.14  1.0
  Hg  Hg3  1  0.0  0.0  0.28  1.0
  As  As0  1  0.0  0.14  0.14  1.0

data_BeHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.24
_cell_angle_alpha   114.13
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2As
_chemical_formula_sum   'Be1 Hg2 As1'
_cell_volume   78.63
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.14  1.0  1.0  1.0
  Hg  Hg2  1  0.28  0.28  0.28  1.0
  As  As3  1  1.0  0.14  1.0  1.0

Be Hg Hg As
Be Hg Hg As 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 
BeHg2As is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BeHg2As cluster. Be(1) is bonded in an L-shaped geometry to one Hg(1), one Hg(2), and one As(1) atom. The Be(1)-Hg(1) bond length is 0.61 Å. The Be(1)-Hg(2) bond length is 1.46 Å. The Be(1)-As(1) bond length is 0.61 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a single-bond geometry to one Be(1) and one Hg(2) atom. The Hg(1)-Hg(2) bond length is 1.35 Å. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to one Be(1), one Hg(1), and one As(1) atom. The Hg(2)-As(1) bond length is 1.35 Å. As(1) is bonded in a single-bond geometry to one Be(1) and one Hg(2) atom.