data_KRe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.04
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRe2Mo
_chemical_formula_sum   'K1 Re2 Mo1'
_cell_volume   90.64
_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
  Re  Re2  1  0.41  0.02  0.17  1.0
  Re  Re3  1  0.41  0.02  0.81  1.0
  Mo  Mo1  1  0.0  0.0  0.99  1.0

data_KRe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.04
_cell_length_c   7.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRe2Mo
_chemical_formula_sum   'K1 Re2 Mo1'
_cell_volume   90.64
_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
  Re  Re1  1  0.41  0.02  0.17  1.0
  Re  Re2  1  0.41  0.02  0.81  1.0
  Mo  Mo3  1  0.0  0.0  0.99  1.0

K Re Re Mo
K Re Re Mo 0 3 o o - 0 1 o o o 0 1 - o o 0 2 o o - 0 2 - o - 1 3 o o - 2 3 o o o 2 3 + o o 