data_FeReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeReSi
_chemical_formula_sum   'Fe1 Re1 Si1'
_cell_volume   38.55
_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
  Fe  Fe0  1  1.0  0.57  0.95  1.0
  Re  Re1  1  0.36  0.78  0.97  1.0
  Si  Si2  1  0.0  0.0  0.12  1.0

data_FeReSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeReSi
_chemical_formula_sum   'Fe1 Re1 Si1'
_cell_volume   38.55
_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
  Fe  Fe0  1  1.0  0.57  0.95  1.0
  Si  Si1  1  0.0  0.0  0.12  1.0
  Re  Re2  1  0.36  0.78  0.97  1.0

Fe Re Si
Fe Re Si 0 1 + o o 0 2 + o + 0 2 + + + 1 2 + + + 1 2 o + + 