data_MgRe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Ni
_chemical_formula_sum   'Mg1 Re2 Ni1'
_cell_volume   58.45
_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
  Mg  Mg0  1  0.0  0.0  0.14  1.0
  Re  Re2  1  0.0  0.0  0.12  1.0
  Re  Re3  1  0.58  0.0  0.51  1.0
  Ni  Ni1  1  0.58  0.0  0.07  1.0

data_MgRe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Ni
_chemical_formula_sum   'Mg1 Re2 Ni1'
_cell_volume   58.45
_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
  Mg  Mg0  1  0.0  0.0  0.14  1.0
  Re  Re1  1  0.0  0.0  0.12  1.0
  Re  Re2  1  0.58  0.0  0.51  1.0
  Ni  Ni3  1  0.58  0.0  0.07  1.0

Mg Re Re Ni
Mg Re Re Ni 0 1 o o o 0 3 - o o 1 3 - o o 2 2 + + o 2 2 o + o 2 2 + o o 