data_Na2ZrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   152.06
_cell_angle_beta   132.16
_cell_angle_gamma   56.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrBr
_chemical_formula_sum   'Na2 Zr1 Br1'
_cell_volume   101.91
_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  0.0  0.7  0.29  1.0
  Na  Na2  1  0.61  0.0  0.58  1.0
  Zr  Zr3  1  0.0  0.0  0.87  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Na2ZrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.4
_cell_length_c   6.66
_cell_angle_alpha   113.92
_cell_angle_beta   103.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrBr
_chemical_formula_sum   'Na2 Zr1 Br1'
_cell_volume   101.91
_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  0.02  0.42  0.02  1.0
  Na  Na1  1  0.71  0.41  0.41  1.0
  Zr  Zr2  1  0.13  0.13  0.13  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Na Na Zr Br