data_SrAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35
_cell_length_b   9.35
_cell_length_c   9.35
_cell_angle_alpha   23.01
_cell_angle_beta   23.01
_cell_angle_gamma   23.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAs2Br
_chemical_formula_sum   'Sr1 As2 Br1'
_cell_volume   109.72
_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  0.65  1.0
  As  As0  1  0.0  0.0  0.98  1.0
  As  As1  1  0.0  0.0  0.33  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_SrAs2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.46
_cell_length_b   3.73
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   103.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrAs2Br
_chemical_formula_sum   'Sr2 As4 Br2'
_cell_volume   219.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.35  1.0
  As  As1  2  0.0  0.0  0.02  1.0
  As  As2  2  0.0  0.0  0.67  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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