data_KFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   2.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Mo
_chemical_formula_sum   'K1 Fe2 Mo1'
_cell_volume   62.69
_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  K2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.44  0.0  0.31  1.0
  Fe  Fe1  1  0.0  0.44  0.31  1.0
  Mo  Mo3  1  0.44  0.44  0.0  1.0

data_KFe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   2.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KFe2Mo
_chemical_formula_sum   'K2 Fe4 Mo2'
_cell_volume   125.37
_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  0.0  1.0
  Fe  Fe1  4  0.22  0.22  0.31  1.0
  Mo  Mo2  2  0.44  0.0  0.0  1.0

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