data_NaZr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.62
_cell_angle_alpha   107.56
_cell_angle_beta   107.56
_cell_angle_gamma   32.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2In
_chemical_formula_sum   'Na1 Zr2 In1'
_cell_volume   94.84
_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  0.81  0.0  0.6  1.0
  Zr  Zr2  1  0.23  0.0  0.04  1.0
  Zr  Zr3  1  0.28  0.0  0.27  1.0
  In  In0  1  0.76  0.0  0.44  1.0

data_NaZr2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.62
_cell_length_c   5.73
_cell_angle_alpha   107.56
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2In
_chemical_formula_sum   'Na1 Zr2 In1'
_cell_volume   94.84
_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  0.6  0.81  1.0
  Zr  Zr1  1  0.0  0.04  0.23  1.0
  Zr  Zr2  1  0.0  0.27  0.28  1.0
  In  In3  1  0.0  0.44  0.76  1.0

Na Zr Zr In
Na Zr Zr In 0 3 o o o 1 2 o o o 