data_SrAgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   6.6
_cell_angle_alpha   104.98
_cell_angle_beta   104.98
_cell_angle_gamma   52.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAgBr2
_chemical_formula_sum   'Sr1 Ag1 Br2'
_cell_volume   129.1
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.6  0.0  0.16  1.0
  Br  Br1  1  0.14  0.0  0.46  1.0
  Br  Br2  1  0.05  0.0  0.86  1.0

data_SrAgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   5.07
_cell_length_c   6.6
_cell_angle_alpha   104.98
_cell_angle_beta   90.0
_cell_angle_gamma   116.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAgBr2
_chemical_formula_sum   'Sr1 Ag1 Br2'
_cell_volume   129.1
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.0  0.4  0.84  1.0
  Br  Br2  1  0.0  0.86  0.54  1.0
  Br  Br3  1  0.0  0.95  0.14  1.0

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