data_NaZrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   10.23
_cell_angle_alpha   19.79
_cell_angle_beta   19.79
_cell_angle_gamma   19.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrBr2
_chemical_formula_sum   'Na1 Zr1 Br2'
_cell_volume   107.36
_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  Na2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.04  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0
  Br  Br1  1  0.0  0.0  0.96  1.0

data_NaZrBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   3.52
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZrBr2
_chemical_formula_sum   'Na2 Zr2 Br4'
_cell_volume   214.72
_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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.96  1.0
  Br  Br2  2  0.0  0.0  0.04  1.0
  Br  Br3  2  0.0  0.0  0.88  1.0

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