data_ReAgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.39
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAgBr2
_chemical_formula_sum   'Re1 Ag1 Br2'
_cell_volume   81.66
_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
  Re  Re3  1  0.0  0.0  0.88  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.56  0.69  0.27  1.0
  Br  Br2  1  0.56  0.69  0.49  1.0

data_ReAgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.39
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAgBr2
_chemical_formula_sum   'Re1 Ag1 Br2'
_cell_volume   81.66
_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
  Re  Re0  1  0.0  0.0  0.88  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.56  0.69  0.27  1.0
  Br  Br3  1  0.56  0.69  0.49  1.0

Re Ag Br Br
Re Ag Br Br 0 1 o o + 2 3 o o o 