data_KLa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   149.86
_cell_angle_beta   122.84
_cell_angle_gamma   65.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Br
_chemical_formula_sum   'K1 La2 Br1'
_cell_volume   158.78
_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  0.6  1.0
  La  La2  1  0.88  0.0  0.29  1.0
  La  La3  1  0.0  0.0  0.43  1.0
  Br  Br0  1  0.88  0.0  0.91  1.0

data_KLa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   6.93
_cell_length_c   7.25
_cell_angle_alpha   118.58
_cell_angle_beta   105.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Br
_chemical_formula_sum   'K1 La2 Br1'
_cell_volume   158.78
_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  0.4  0.4  0.4  1.0
  La  La1  1  0.57  0.57  0.57  1.0
  La  La2  1  0.59  0.71  0.59  1.0
  Br  Br3  1  0.98  0.09  0.98  1.0

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