data_LaSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   7.75
_cell_angle_alpha   35.39
_cell_angle_beta   35.39
_cell_angle_gamma   35.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSeBr2
_chemical_formula_sum   'La1 Se1 Br2'
_cell_volume   139.52
_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  0.0  0.0  0.38  1.0
  Se  Se3  1  0.0  0.0  0.01  1.0
  Br  Br0  1  0.0  0.0  0.09  1.0
  Br  Br1  1  0.0  0.0  0.96  1.0

data_LaSeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.16
_cell_length_b   4.71
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   110.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaSeBr2
_chemical_formula_sum   'La2 Se2 Br4'
_cell_volume   279.04
_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  0.62  1.0
  Se  Se1  2  0.0  0.0  0.99  1.0
  Br  Br2  2  0.0  0.0  0.04  1.0
  Br  Br3  2  0.0  0.0  0.91  1.0

La Se Br Br