data_KLa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   6.63
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   92.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Br
_chemical_formula_sum   'K1 La2 Br1'
_cell_volume   145.05
_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
  K  K1  1  0.0  0.0  0.0  1.0
  La  La2  1  1.0  0.32  0.2  1.0
  La  La3  1  0.53  0.32  0.55  1.0
  Br  Br0  1  0.76  0.0  0.87  1.0

data_KLa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.75
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Br
_chemical_formula_sum   'K1 La2 Br1'
_cell_volume   145.05
_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
  K  K0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.8  0.68  1.0
  La  La2  1  0.47  0.45  0.68  1.0
  Br  Br3  1  0.24  0.13  0.0  1.0

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