data_Na2MgRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   140.69
_cell_angle_beta   140.69
_cell_angle_gamma   56.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgRe
_chemical_formula_sum   'Na2 Mg1 Re1'
_cell_volume   81.46
_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
  Na  Na1  1  0.98  0.0  0.59  1.0
  Na  Na2  1  0.0  0.98  0.59  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.18  1.0

data_Na2MgRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   118.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2MgRe
_chemical_formula_sum   'Na4 Mg2 Re2'
_cell_volume   162.92
_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
  Na  Na0  4  0.1  0.49  0.61  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.18  0.0  0.18  1.0

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