data_LaBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   5.47
_cell_angle_alpha   111.63
_cell_angle_beta   111.63
_cell_angle_gamma   32.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBrCl2
_chemical_formula_sum   'La1 Br1 Cl2'
_cell_volume   128.86
_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  0.52  0.0  0.52  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.82  0.0  0.3  1.0
  Cl  Cl2  1  0.21  0.0  0.75  1.0

data_LaBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   5.47
_cell_length_c   6.85
_cell_angle_alpha   111.63
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBrCl2
_chemical_formula_sum   'La1 Br1 Cl2'
_cell_volume   128.86
_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  0.52  0.52  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.3  0.82  1.0
  Cl  Cl3  1  0.0  0.75  0.21  1.0

La Br Cl Cl