data_SrZrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   36.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrBr2
_chemical_formula_sum   'Sr1 Zr1 Br2'
_cell_volume   109.37
_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  Sr2  1  0.0  0.0  0.54  1.0
  Zr  Zr3  1  0.68  0.0  0.04  1.0
  Br  Br0  1  0.0  0.0  0.6  1.0
  Br  Br1  1  0.68  0.0  0.8  1.0

data_SrZrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.37
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   108.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrBr2
_chemical_formula_sum   'Sr1 Zr1 Br2'
_cell_volume   109.37
_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  0.46  0.0  0.46  1.0
  Zr  Zr1  1  0.96  0.68  0.96  1.0
  Br  Br2  1  0.2  0.68  0.2  1.0
  Br  Br3  1  0.4  0.0  0.4  1.0

Sr Zr Br Br
Sr Zr Br Br 0 2 o o o 1 3 o o - 