data_LaBe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   4.01
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   108.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Hg
_chemical_formula_sum   'La1 Be2 Hg1'
_cell_volume   78.73
_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
  La  La3  1  0.39  0.0  0.26  1.0
  Be  Be0  1  0.04  0.01  0.42  1.0
  Be  Be1  1  1.0  0.0  0.2  1.0
  Hg  Hg2  1  0.19  0.01  0.05  1.0

data_LaBe2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.72
_cell_length_b   4.01
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   108.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaBe2Hg
_chemical_formula_sum   'La1 Be2 Hg1'
_cell_volume   78.73
_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
  La  La0  1  0.39  0.0  0.26  1.0
  Be  Be1  1  0.04  0.0  0.42  1.0
  Be  Be2  1  1.0  0.0  0.2  1.0
  Hg  Hg3  1  0.19  0.0  0.05  1.0

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