data_Zr2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   5.46
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnBr
_chemical_formula_sum   'Zr2 Zn1 Br1'
_cell_volume   82.11
_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
  Zr  Zr2  1  0.93  0.73  0.46  1.0
  Zr  Zr3  1  0.17  0.0  0.01  1.0
  Zn  Zn1  1  0.79  0.0  0.68  1.0
  Br  Br0  1  0.24  0.73  0.76  1.0

data_Zr2ZnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.61
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnBr
_chemical_formula_sum   'Zr2 Zn1 Br1'
_cell_volume   82.11
_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
  Zr  Zr0  1  0.07  0.54  0.27  1.0
  Zr  Zr1  1  0.83  0.99  0.0  1.0
  Zn  Zn2  1  0.21  0.32  0.0  1.0
  Br  Br3  1  0.76  0.24  0.27  1.0

Zr Zr Zn Br