data_KLa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   136.7
_cell_angle_beta   115.41
_cell_angle_gamma   80.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Fe
_chemical_formula_sum   'K1 La2 Fe1'
_cell_volume   141.7
_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  0.28  0.0  0.57  1.0
  La  La3  1  0.0  0.3  0.14  1.0
  Fe  Fe0  1  0.0  0.0  0.7  1.0

data_KLa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   64.59
_cell_angle_beta   68.35
_cell_angle_gamma   68.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Fe
_chemical_formula_sum   'K1 La2 Fe1'
_cell_volume   141.7
_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  0.14  -0.0  0.17  1.0
  La  La2  1  0.29  0.28  0.43  1.0
  Fe  Fe3  1  0.7  0.0  0.3  1.0

K La La Fe
K La La Fe 0 2 o o o 0 3 o o - 1 3 o o o 2 3 o o - 