data_[Be1Hg2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.4325]
_cell_length_b [6.0320]
_cell_length_c [21.1944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [106.1491]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Be(HgAs)2]
_chemical_formula_sum '[Be1 Hg2 As2]'
_cell_volume [421.5102]
_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  0.0017  0.1239  0.3830  1
  Hg  Hg1  1  0.3562  0.8309  0.3833  1
  Hg  Hg2  1  0.6472  0.4168  0.3834  1
  As  As3  1  0.3211  0.7952  0.6751  1
  As  As4  1  0.6849  0.5161  0.6753  1
]