data_BeNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   38.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiHg2
_chemical_formula_sum   'Be1 Ni1 Hg2'
_cell_volume   64.49
_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  0.2  1.0
  Ni  Ni3  1  0.91  0.0  0.09  1.0
  Hg  Hg1  1  0.91  0.0  0.28  1.0
  Hg  Hg2  1  0.0  0.0  0.05  1.0

data_BeNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.81
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   109.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiHg2
_chemical_formula_sum   'Be1 Ni1 Hg2'
_cell_volume   64.49
_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  0.8  0.0  0.8  1.0
  Ni  Ni1  1  0.91  0.91  0.91  1.0
  Hg  Hg2  1  0.72  0.91  0.72  1.0
  Hg  Hg3  1  0.95  0.0  0.95  1.0

Be Ni Hg Hg
Be Ni Hg Hg 0 1 - o o 0 2 - o o 1 3 + o o 