data_LaHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   6.07
_cell_angle_alpha   108.14
_cell_angle_beta   108.14
_cell_angle_gamma   41.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHgBr2
_chemical_formula_sum   'La1 Hg1 Br2'
_cell_volume   123.79
_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  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.33  0.0  0.86  1.0
  Br  Br0  1  0.25  0.0  0.2  1.0
  Br  Br1  1  0.42  0.0  0.53  1.0

data_LaHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.71
_cell_length_c   6.07
_cell_angle_alpha   108.14
_cell_angle_beta   90.0
_cell_angle_gamma   110.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHgBr2
_chemical_formula_sum   'La1 Hg1 Br2'
_cell_volume   123.79
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.67  0.14  1.0
  Br  Br2  1  0.0  0.58  0.47  1.0
  Br  Br3  1  0.0  0.75  0.8  1.0

La Hg Br Br