data_NiAgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.6
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   105.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAgBr2
_chemical_formula_sum   'Ni1 Ag1 Br2'
_cell_volume   88.24
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.11  0.0  0.31  1.0
  Br  Br1  1  0.3  0.8  0.07  1.0
  Br  Br2  1  0.64  0.8  0.54  1.0

data_NiAgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.7
_cell_length_c   6.84
_cell_angle_alpha   105.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAgBr2
_chemical_formula_sum   'Ni1 Ag1 Br2'
_cell_volume   88.24
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.0  0.89  0.69  1.0
  Br  Br2  1  0.2  0.36  0.46  1.0
  Br  Br3  1  0.2  0.7  0.93  1.0

Ni Ag Br Br
Ni Ag Br Br 0 2 o - o 0 1 o o o 1 2 o - o 1 3 o - o 