data_SrNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNi2Br
_chemical_formula_sum   'Sr1 Ni2 Br1'
_cell_volume   77.22
_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  0.98  1.0
  Ni  Ni1  1  0.2  0.0  0.83  1.0
  Ni  Ni2  1  0.2  0.0  0.12  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNi2Br
_chemical_formula_sum   'Sr1 Ni2 Br1'
_cell_volume   77.22
_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  0.98  1.0
  Ni  Ni1  1  0.2  0.0  0.12  1.0
  Ni  Ni2  1  0.2  0.0  0.83  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sr Ni Ni Br
Sr Ni Ni Br 0 3 o o + 0 1 o o o 0 2 o o + 1 3 o o + 2 3 o o o 