data_AgMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.54
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   101.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgMoBr2
_chemical_formula_sum   'Ag1 Mo1 Br2'
_cell_volume   100.02
_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
  Ag  Ag0  1  0.32  0.77  0.05  1.0
  Mo  Mo3  1  0.39  0.0  0.2  1.0
  Br  Br1  1  0.37  0.0  0.63  1.0
  Br  Br2  1  0.42  0.77  0.06  1.0

data_AgMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.87
_cell_length_c   7.45
_cell_angle_alpha   101.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgMoBr2
_chemical_formula_sum   'Ag1 Mo1 Br2'
_cell_volume   100.02
_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
  Ag  Ag0  1  0.23  0.68  0.95  1.0
  Mo  Mo1  1  0.0  0.61  0.8  1.0
  Br  Br2  1  0.0  0.63  0.37  1.0
  Br  Br3  1  0.23  0.58  0.94  1.0

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