data_Cr2ReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   3.83
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReSi
_chemical_formula_sum   'Cr2 Re1 Si1'
_cell_volume   51.32
_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
  Cr  Cr0  1  0.36  0.92  0.88  1.0
  Cr  Cr1  1  0.0  0.0  0.23  1.0
  Re  Re2  1  0.36  0.92  0.47  1.0
  Si  Si3  1  0.0  0.0  0.74  1.0

data_Cr2ReSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   3.83
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReSi
_chemical_formula_sum   'Cr2 Re1 Si1'
_cell_volume   51.32
_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
  Cr  Cr0  1  0.0  0.0  0.23  1.0
  Cr  Cr1  1  0.36  0.92  0.88  1.0
  Si  Si2  1  0.0  0.0  0.74  1.0
  Re  Re3  1  0.36  0.92  0.47  1.0

Cr Cr Re Si
Cr Cr Re Si 0 3 o + o 1 2 o - o 2 3 o + o 