data_LaHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.75
_cell_angle_alpha   103.63
_cell_angle_beta   103.63
_cell_angle_gamma   40.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Br
_chemical_formula_sum   'La1 Hg2 Br1'
_cell_volume   116.95
_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  0.62  0.0  0.48  1.0
  Hg  Hg1  1  0.21  0.0  0.38  1.0
  Hg  Hg2  1  0.5  0.0  0.36  1.0
  Br  Br0  1  0.7  0.0  0.68  1.0

data_LaHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   5.68
_cell_length_c   5.75
_cell_angle_alpha   103.63
_cell_angle_beta   90.0
_cell_angle_gamma   110.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Br
_chemical_formula_sum   'La1 Hg2 Br1'
_cell_volume   116.95
_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  0.38  0.52  1.0
  Hg  Hg1  1  0.0  0.5  0.64  1.0
  Hg  Hg2  1  0.0  0.79  0.62  1.0
  Br  Br3  1  0.0  0.3  0.32  1.0

La Hg Hg Br