data_Zn2ReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   4.02
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2ReSi
_chemical_formula_sum   'Zn2 Re1 Si1'
_cell_volume   56.33
_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
  Zn  Zn2  1  0.0  0.01  0.27  1.0
  Zn  Zn3  1  0.54  0.0  0.27  1.0
  Re  Re0  1  0.54  0.01  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Zn2ReSi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.09
_cell_length_b   4.02
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zn2ReSi
_chemical_formula_sum   'Zn2 Re1 Si1'
_cell_volume   56.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zn  Zn0  1  -0.0  0.0  0.27  1.0
  Zn  Zn1  1  0.54  0.0  0.27  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.54  0.0  0.0  1.0

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