data_Sr2ZrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   10.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrBr
_chemical_formula_sum   'Sr2 Zr1 Br1'
_cell_volume   134.06
_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  Sr1  1  0.19  0.0  0.49  1.0
  Sr  Sr2  1  0.0  0.0  0.53  1.0
  Zr  Zr3  1  0.19  0.0  0.85  1.0
  Br  Br0  1  0.0  0.0  0.88  1.0

data_Sr2ZrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   10.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrBr
_chemical_formula_sum   'Sr2 Zr1 Br1'
_cell_volume   134.06
_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  0.53  1.0
  Sr  Sr1  1  0.19  0.0  0.49  1.0
  Zr  Zr2  1  0.19  0.0  0.85  1.0
  Br  Br3  1  0.0  0.0  0.88  1.0

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