data_NaZr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.07
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   98.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Re
_chemical_formula_sum   'Na1 Zr2 Re1'
_cell_volume   90.05
_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  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.43  0.03  0.25  1.0
  Zr  Zr3  1  0.42  0.03  0.3  1.0
  Re  Re1  1  0.46  0.0  0.77  1.0

data_NaZr2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.07
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   98.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Re
_chemical_formula_sum   'Na1 Zr2 Re1'
_cell_volume   90.05
_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  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.42  0.03  0.3  1.0
  Zr  Zr2  1  0.43  0.03  0.25  1.0
  Re  Re3  1  0.46  0.0  0.77  1.0

Na Zr Zr Re
Na Zr Zr Re 0 3 - o - 0 3 o o - 0 2 o o o 0 1 o o o 1 2 o o o 