data_Fe2ReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   145.08
_cell_angle_beta   129.2
_cell_angle_gamma   63.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReSi
_chemical_formula_sum   'Fe2 Re1 Si1'
_cell_volume   48.09
_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  0.44  0.0  0.96  1.0
  Fe  Fe1  1  0.0  0.0  0.09  1.0
  Re  Re2  1  0.44  0.0  0.07  1.0
  Si  Si3  1  0.0  0.0  0.12  1.0

data_Fe2ReSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.11
_cell_length_c   4.79
_cell_angle_alpha   115.4
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReSi
_chemical_formula_sum   'Fe2 Re1 Si1'
_cell_volume   48.09
_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  0.0  0.09  0.09  1.0
  Fe  Fe1  1  0.0  0.96  0.52  1.0
  Re  Re2  1  0.0  0.07  0.63  1.0
  Si  Si3  1  0.0  0.12  0.12  1.0

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