data_KLa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   7.11
_cell_angle_alpha   115.82
_cell_angle_beta   115.82
_cell_angle_gamma   33.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Fe
_chemical_formula_sum   'K1 La2 Fe1'
_cell_volume   149.31
_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  0.99  0.0  0.7  1.0
  La  La2  1  0.84  0.0  0.67  1.0
  La  La3  1  0.44  0.0  0.33  1.0
  Fe  Fe0  1  0.82  0.0  0.8  1.0

data_KLa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   6.58
_cell_length_c   7.11
_cell_angle_alpha   115.82
_cell_angle_beta   90.0
_cell_angle_gamma   106.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLa2Fe
_chemical_formula_sum   'K1 La2 Fe1'
_cell_volume   149.31
_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  0.01  0.3  1.0
  La  La1  1  0.0  0.16  0.33  1.0
  La  La2  1  0.0  0.56  0.67  1.0
  Fe  Fe3  1  0.0  0.18  0.2  1.0

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