data_[Be1Ni2Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.7497]
_cell_length_b [3.2973]
_cell_length_c [5.8323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BeNi2Hg]
_chemical_formula_sum '[Be1 Ni2 Hg1]'
_cell_volume [51.7169]
_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  0.2537  0.0000  0.4149  1
  Ni  Ni1  1  0.0885  0.0000  0.0439  1
  Ni  Ni2  1  0.6999  0.5000  0.2903  1
  Hg  Hg3  1  0.4579  0.5000  0.7508  1
]