data_Zr2AgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   148.95
_cell_angle_beta   130.56
_cell_angle_gamma   59.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AgBr
_chemical_formula_sum   'Zr2 Ag1 Br1'
_cell_volume   86.56
_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  0.0  0.53  0.15  1.0
  Zr  Zr3  1  0.0  0.0  0.5  1.0
  Ag  Ag0  1  0.0  0.53  0.03  1.0
  Br  Br1  1  0.0  0.0  0.1  1.0

data_Zr2AgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.07
_cell_length_c   6.06
_cell_angle_alpha   114.72
_cell_angle_beta   105.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AgBr
_chemical_formula_sum   'Zr2 Ag1 Br1'
_cell_volume   86.56
_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  0.5  0.5  1.0
  Zr  Zr1  1  0.47  0.61  0.61  1.0
  Ag  Ag2  1  0.47  0.5  0.5  1.0
  Br  Br3  1  0.0  0.1  0.1  1.0

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