data_LaSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   4.52
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   117.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSeBr2
_chemical_formula_sum   'La1 Se1 Br2'
_cell_volume   146.96
_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  0.59  0.0  0.74  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.16  0.26  0.75  1.0
  Br  Br1  1  0.96  0.26  0.72  1.0

data_LaSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   5.95
_cell_length_c   6.16
_cell_angle_alpha   117.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSeBr2
_chemical_formula_sum   'La1 Se1 Br2'
_cell_volume   146.96
_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  0.0  0.41  0.26  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.74  0.04  0.28  1.0
  Br  Br3  1  0.74  0.84  0.25  1.0

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