data_KLa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   125.5
_cell_angle_beta   125.5
_cell_angle_gamma   80.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Zr
_chemical_formula_sum   'K1 La2 Zr1'
_cell_volume   139.09
_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  0.75  0.0  0.29  1.0
  La  La2  1  0.0  0.75  0.29  1.0
  Zr  Zr3  1  0.0  0.0  0.58  1.0

data_KLa2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   130.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KLa2Zr
_chemical_formula_sum   'K2 La4 Zr2'
_cell_volume   278.18
_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
  K  K0  2  0.0  0.0  0.0  1.0
  La  La1  4  0.09  0.38  0.46  1.0
  Zr  Zr2  2  0.42  0.0  0.42  1.0

K La La Zr