data_Re2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.97
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   102.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2NiSe
_chemical_formula_sum   'Re2 Ni1 Se1'
_cell_volume   59.0
_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  Re1  1  0.57  0.98  0.24  1.0
  Re  Re2  1  0.15  0.98  0.89  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.41  0.0  0.57  1.0

data_Re2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.97
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   102.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2NiSe
_chemical_formula_sum   'Re2 Ni1 Se1'
_cell_volume   59.0
_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  0.15  0.98  0.89  1.0
  Re  Re1  1  0.57  0.98  0.24  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.41  0.0  0.57  1.0

Re Re Ni Se