data_LaFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   6.88
_cell_angle_alpha   91.15
_cell_angle_beta   91.15
_cell_angle_gamma   61.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe2Br
_chemical_formula_sum   'La1 Fe2 Br1'
_cell_volume   95.51
_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  0.09  0.0  0.03  1.0
  Fe  Fe1  1  0.81  0.0  0.87  1.0
  Fe  Fe2  1  0.38  0.0  0.24  1.0
  Br  Br0  1  0.77  0.0  0.18  1.0

data_LaFe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.98
_cell_length_b   6.97
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   91.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaFe2Br
_chemical_formula_sum   'La2 Fe4 Br2'
_cell_volume   191.06
_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  0.09  0.0  0.03  1.0
  Fe  Fe1  2  0.31  0.5  0.87  1.0
  Fe  Fe2  2  0.38  0.0  0.24  1.0
  Br  Br3  2  0.27  0.5  0.18  1.0

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