data_LaFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   149.49
_cell_angle_beta   140.59
_cell_angle_gamma   50.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeBr2
_chemical_formula_sum   'La1 Fe1 Br2'
_cell_volume   111.2
_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  0.35  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.85  0.0  0.9  1.0
  Br  Br1  1  0.0  0.37  0.45  1.0

data_LaFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.74
_cell_length_c   7.02
_cell_angle_alpha   109.71
_cell_angle_beta   105.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeBr2
_chemical_formula_sum   'La1 Fe1 Br2'
_cell_volume   111.2
_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  0.65  0.65  0.65  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.55  0.92  0.92  1.0
  Br  Br3  1  0.95  0.1  0.95  1.0

La Fe Br Br
La Fe Br Br 0 3 o o o 0 2 - o - 0 1 o o o 1 2 - o - 1 3 o o o 2 3 + o + 