data_LaFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86
_cell_length_b   8.86
_cell_length_c   8.86
_cell_angle_alpha   22.35
_cell_angle_beta   22.35
_cell_angle_gamma   22.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe2Br
_chemical_formula_sum   'La1 Fe2 Br1'
_cell_volume   88.14
_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  0.95  1.0
  Fe  Fe1  1  0.0  0.0  0.2  1.0
  Fe  Fe2  1  0.0  0.0  0.7  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaFe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.95
_cell_length_b   3.43
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   102.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaFe2Br
_chemical_formula_sum   'La2 Fe4 Br2'
_cell_volume   176.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.05  1.0
  Fe  Fe1  2  0.0  0.0  0.3  1.0
  Fe  Fe2  2  0.0  0.0  0.8  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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