data_BeNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNiHg2
_chemical_formula_sum   'Be1 Ni1 Hg2'
_cell_volume   62.15
_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
  Ni  Ni3  1  0.06  0.0  0.0  1.0
  Hg  Hg1  1  0.53  0.55  0.64  1.0
  Hg  Hg2  1  0.53  0.45  0.64  1.0

data_BeNiHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.28
_cell_length_b   4.35
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeNiHg2
_chemical_formula_sum   'Be1 Ni1 Hg2'
_cell_volume   62.15
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ni  Ni1  1  0.0  0.0  0.06  1.0
  Hg  Hg2  2  0.64  0.45  0.53  1.0

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