data_ZnFe2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   125.33
_cell_angle_beta   125.33
_cell_angle_gamma   80.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2Re
_chemical_formula_sum   'Zn1 Fe2 Re1'
_cell_volume   48.85
_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  Zn3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.95  0.0  0.61  1.0
  Fe  Fe1  1  0.0  0.95  0.61  1.0
  Re  Re2  1  0.0  0.0  0.22  1.0

data_ZnFe2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   130.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnFe2Re
_chemical_formula_sum   'Zn2 Fe4 Re2'
_cell_volume   97.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.36  0.03  0.33  1.0
  Re  Re2  2  0.28  0.5  0.78  1.0

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