data_KLaRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.2
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   98.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaRe2
_chemical_formula_sum   'K1 La1 Re2'
_cell_volume   108.45
_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  0.86  0.0  0.75  1.0
  La  La1  1  0.95  0.1  0.09  1.0
  Re  Re2  1  1.0  0.0  0.54  1.0
  Re  Re3  1  0.94  0.1  0.25  1.0

data_KLaRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.2
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   98.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaRe2
_chemical_formula_sum   'K1 La1 Re2'
_cell_volume   108.45
_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  0.86  0.0  0.75  1.0
  La  La1  1  0.95  0.1  0.09  1.0
  Re  Re2  1  0.94  0.1  0.25  1.0
  Re  Re3  1  1.0  0.0  0.54  1.0

K La Re Re
K La Re Re 0 2 o o o 1 3 o o o 