data_NbAgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   7.4
_cell_angle_alpha   111.78
_cell_angle_beta   111.78
_cell_angle_gamma   34.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAgBr2
_chemical_formula_sum   'Nb1 Ag1 Br2'
_cell_volume   118.05
_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
  Nb  Nb3  1  0.13  0.0  0.27  1.0
  Ag  Ag0  1  0.21  0.0  0.26  1.0
  Br  Br1  1  0.38  0.0  0.27  1.0
  Br  Br2  1  0.02  0.0  0.26  1.0

data_NbAgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.55
_cell_length_c   7.4
_cell_angle_alpha   111.78
_cell_angle_beta   90.0
_cell_angle_gamma   107.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAgBr2
_chemical_formula_sum   'Nb1 Ag1 Br2'
_cell_volume   118.05
_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
  Nb  Nb0  1  0.0  0.87  0.73  1.0
  Ag  Ag1  1  0.0  0.79  0.74  1.0
  Br  Br2  1  0.0  0.62  0.73  1.0
  Br  Br3  1  0.0  0.98  0.74  1.0

Nb Ag Br Br
Nb Ag Br Br 0 3 o o o 0 1 o o o 1 2 o o o 