data_FeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   7.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo2
_chemical_formula_sum   'Fe8 Mo16'
_cell_volume   346.26
_cell_formula_units_Z   8
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
  Fe  Fe0  1  0.19  0.19  0.19  1.0
  Fe  Fe1  1  0.53  0.53  0.19  1.0
  Fe  Fe2  1  0.53  0.19  0.53  1.0
  Fe  Fe3  1  0.19  0.53  0.53  1.0
  Fe  Fe4  1  0.74  0.74  0.74  1.0
  Fe  Fe5  1  0.4  0.4  0.74  1.0
  Fe  Fe6  1  0.4  0.74  0.4  1.0
  Fe  Fe7  1  0.74  0.4  0.4  1.0
  Mo  Mo8  1  0.39  0.18  0.18  1.0
  Mo  Mo9  1  0.18  0.39  0.18  1.0
  Mo  Mo10  1  0.18  0.18  0.39  1.0
  Mo  Mo11  1  0.39  0.39  0.39  1.0
  Mo  Mo12  1  0.57  0.57  0.61  1.0
  Mo  Mo13  1  0.57  0.61  0.57  1.0
  Mo  Mo14  1  0.61  0.57  0.57  1.0
  Mo  Mo15  1  0.53  0.57  0.57  1.0
  Mo  Mo16  1  0.57  0.53  0.57  1.0
  Mo  Mo17  1  0.57  0.57  0.53  1.0
  Mo  Mo18  1  0.36  0.36  0.32  1.0
  Mo  Mo19  1  0.36  0.32  0.36  1.0
  Mo  Mo20  1  0.32  0.36  0.36  1.0
  Mo  Mo21  1  0.4  0.36  0.36  1.0
  Mo  Mo22  1  0.36  0.4  0.36  1.0
  Mo  Mo23  1  0.36  0.36  0.4  1.0

data_FeMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   19.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeMo2
_chemical_formula_sum   'Fe24 Mo48'
_cell_volume   1038.78
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Fe  Fe0  9  0.11  0.55  0.15  1.0
  Fe  Fe1  9  0.22  0.44  0.25  1.0
  Fe  Fe2  3  0.0  0.0  0.26  1.0
  Fe  Fe3  3  0.0  0.0  0.81  1.0
  Mo  Mo4  9  0.01  0.03  0.41  1.0
  Mo  Mo5  9  0.01  0.03  0.63  1.0
  Mo  Mo6  9  0.03  0.01  0.44  1.0
  Mo  Mo7  9  0.03  0.01  0.65  1.0
  Mo  Mo8  9  0.07  0.14  0.75  1.0
  Mo  Mo9  3  0.0  0.0  0.61  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Fe Fe Fe Fe Fe Fe Fe Fe Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 10 o o o 0 8 o o o 0 9 o o o 1 18 o o o 1 23 o o o 1 22 o o o 1 21 o o o 1 11 o o o 1 4 o o - 2 23 o o o 2 22 o o o 2 21 o o o 2 19 o o o 2 11 o o o 2 4 o - o 3 23 o o o 3 22 o o o 3 21 o o o 3 20 o o o 3 11 o o o 3 4 - o o 4 17 o o o 4 16 o o o 4 15 o o o 4 14 o o o 4 13 o o o 4 12 o o o 5 17 o o o 5 16 o o o 5 15 o o o 5 12 o o o 6 17 o o o 6 16 o o o 6 15 o o o 6 13 o o o 7 17 o o o 7 16 o o o 7 15 o o o 7 14 o o o 8 10 o o o 8 9 o o o 9 10 o o o 11 23 o o o 11 21 o o o 11 22 o o o 12 14 o o o 12 13 o o o 13 14 o o o 15 16 o o o 15 17 o o o 16 17 o o o 18 19 o o o 18 20 o o o 19 20 o o o 21 23 o o o 21 22 o o o 22 23 o o o 