data_KReMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KReMo2
_chemical_formula_sum   'K1 Re1 Mo2'
_cell_volume   85.11
_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  0.24  1.0
  Re  Re3  1  0.75  0.75  0.61  1.0
  Mo  Mo1  1  0.75  0.75  0.87  1.0
  Mo  Mo2  1  0.0  0.0  0.72  1.0

data_KReMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KReMo2
_chemical_formula_sum   'K2 Re2 Mo4'
_cell_volume   170.21
_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  0.24  1.0
  Re  Re1  2  0.25  0.5  0.61  1.0
  Mo  Mo2  2  0.0  0.0  0.72  1.0
  Mo  Mo3  2  0.25  0.5  0.87  1.0

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