data_NaZrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   3.5
_cell_angle_alpha   94.01
_cell_angle_beta   94.01
_cell_angle_gamma   95.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrBr2
_chemical_formula_sum   'Na1 Zr1 Br2'
_cell_volume   107.55
_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  0.76  0.0  0.0  1.0
  Br  Br0  1  0.88  0.06  0.0  1.0
  Br  Br1  1  0.88  0.94  0.0  1.0

data_NaZrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   95.18
_cell_angle_beta   94.01
_cell_angle_gamma   94.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrBr2
_chemical_formula_sum   'Na1 Zr1 Br2'
_cell_volume   107.55
_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  0.0  0.76  0.0  1.0
  Br  Br2  1  -0.0  0.88  0.94  1.0
  Br  Br3  1  -0.0  0.88  0.06  1.0

Na Zr Br Br