data_ZrAgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   5.17
_cell_angle_alpha   109.66
_cell_angle_beta   109.66
_cell_angle_gamma   27.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAgBr2
_chemical_formula_sum   'Zr1 Ag1 Br2'
_cell_volume   110.78
_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  Zr3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.97  0.0  0.43  1.0
  Br  Br1  1  0.87  0.0  0.81  1.0
  Br  Br2  1  0.08  0.0  0.04  1.0

data_ZrAgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.17
_cell_length_c   7.07
_cell_angle_alpha   109.66
_cell_angle_beta   103.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAgBr2
_chemical_formula_sum   'Zr1 Ag1 Br2'
_cell_volume   110.78
_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  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.0  0.43  0.97  1.0
  Br  Br2  1  0.0  0.04  0.08  1.0
  Br  Br3  1  0.0  0.81  0.87  1.0

Zr Ag Br Br
Zr Ag Br Br 0 3 o o o 0 1 - o o 0 2 - o - 1 2 o o o 1 3 + o o 