data_LaAuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAuBr
_chemical_formula_sum   'La1 Au1 Br1'
_cell_volume   85.9
_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  0.0  0.88  0.48  1.0
  Au  Au0  1  0.49  0.44  0.89  1.0
  Br  Br1  1  0.0  0.0  0.6  1.0

data_LaAuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAuBr
_chemical_formula_sum   'La1 Au1 Br1'
_cell_volume   85.9
_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  0.48  0.0  0.88  1.0
  Au  Au1  1  0.89  0.49  0.44  1.0
  Br  Br2  1  0.6  0.0  0.0  1.0

La Au Br
La Au Br 0 2 o + o 0 1 o + o 0 1 - o o 0 1 - o - 1 2 o o o 1 2 + + o 