data_LaMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   4.35
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Br
_chemical_formula_sum   'La1 Mn2 Br1'
_cell_volume   85.42
_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  La1  1  0.95  0.0  0.52  1.0
  Mn  Mn2  1  0.0  0.17  0.5  1.0
  Mn  Mn3  1  0.0  0.17  0.55  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.35
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Br
_chemical_formula_sum   'La1 Mn2 Br1'
_cell_volume   85.42
_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  0.95  0.0  0.52  1.0
  Mn  Mn1  1  -0.0  0.17  0.5  1.0
  Mn  Mn2  1  -0.0  0.17  0.55  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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