data_Re2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2SiMo
_chemical_formula_sum   'Re2 Si1 Mo1'
_cell_volume   57.33
_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
  Re  Re1  1  0.49  0.49  0.97  1.0
  Re  Re2  1  0.49  0.49  0.47  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.22  1.0

data_Re2SiMo
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Re2SiMo
_chemical_formula_sum   'Re2 Si1 Mo1'
_cell_volume   57.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.5  0.5  0.47  1.0
  Re  Re2  1  0.5  0.5  0.97  1.0
  Mo  Mo3  1  0.0  0.0  0.22  1.0

Re Re Si Mo
Re Re Si Mo 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 1 o o + 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 3 o o o 