data_BeFeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   3.27
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   99.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeHg2
_chemical_formula_sum   'Be1 Fe1 Hg2'
_cell_volume   65.05
_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  0.53  0.0  0.95  1.0
  Fe  Fe1  1  0.03  0.64  0.39  1.0
  Hg  Hg2  1  0.75  0.0  0.38  1.0
  Hg  Hg3  1  0.44  0.64  0.96  1.0

data_BeFeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   3.27
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   99.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeHg2
_chemical_formula_sum   'Be1 Fe1 Hg2'
_cell_volume   65.05
_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  0.53  0.0  0.95  1.0
  Fe  Fe1  1  0.03  0.64  0.39  1.0
  Hg  Hg2  1  0.44  0.64  0.96  1.0
  Hg  Hg3  1  0.75  0.0  0.38  1.0

Be Fe Hg Hg