data_KLa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   8.12
_cell_angle_alpha   94.2
_cell_angle_beta   94.2
_cell_angle_gamma   34.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Zr
_chemical_formula_sum   'K1 La2 Zr1'
_cell_volume   147.92
_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  0.1  0.0  0.57  1.0
  La  La2  1  0.05  0.0  0.52  1.0
  Zr  Zr3  1  0.08  0.0  0.05  1.0

data_KLa2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.65
_cell_length_c   8.12
_cell_angle_alpha   94.2
_cell_angle_beta   90.0
_cell_angle_gamma   107.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Zr
_chemical_formula_sum   'K1 La2 Zr1'
_cell_volume   147.92
_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  0.9  0.43  1.0
  La  La2  1  0.0  0.95  0.48  1.0
  Zr  Zr3  1  0.0  0.92  0.95  1.0

K La La Zr
K La La Zr 0 3 o o o 1 2 o o o 