data_Re3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Ni2
_chemical_formula_sum   'Re3 Ni2'
_cell_volume   72.22
_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
  Re  Re2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.03  0.17  0.11  1.0
  Re  Re4  1  0.0  0.34  0.96  1.0
  Ni  Ni0  1  0.03  0.17  0.6  1.0
  Ni  Ni1  1  0.0  0.34  0.46  1.0

data_Re3Ni2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Ni2
_chemical_formula_sum   'Re3 Ni2'
_cell_volume   72.22
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.34  0.96  1.0
  Re  Re2  1  0.03  0.17  0.11  1.0
  Ni  Ni3  1  0.0  0.34  0.46  1.0
  Ni  Ni4  1  0.03  0.17  0.6  1.0

Re Re Re Ni Ni
Re Re Re Ni Ni 0 1 o o o 1 2 o o - 3 4 o o o 