data_Zr2ReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReSi
_chemical_formula_sum   'Zr2 Re1 Si1'
_cell_volume   71.76
_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
  Zr  Zr2  1  0.48  0.83  0.66  1.0
  Zr  Zr3  1  0.48  0.17  0.66  1.0
  Re  Re0  1  0.95  0.0  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Zr2ReSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   102.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReSi
_chemical_formula_sum   'Zr2 Re1 Si1'
_cell_volume   71.76
_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
  Zr  Zr0  1  0.66  0.48  0.17  1.0
  Zr  Zr1  1  0.66  0.48  0.83  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.95  0.0  1.0

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