data_LaHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   6.09
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Se
_chemical_formula_sum   'La1 Hg2 Se1'
_cell_volume   112.59
_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  La2  1  0.05  0.0  0.22  1.0
  Hg  Hg0  1  0.97  0.04  0.35  1.0
  Hg  Hg1  1  0.13  0.04  0.09  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_LaHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.44
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Se
_chemical_formula_sum   'La1 Hg2 Se1'
_cell_volume   112.59
_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  La0  1  0.95  0.78  0.0  1.0
  Hg  Hg1  1  0.03  0.65  0.96  1.0
  Hg  Hg2  1  0.87  0.91  0.96  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

La Hg Hg Se
La Hg Hg Se 0 1 - o o 0 2 o o o 2 3 o o o 