data_SrYBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   4.85
_cell_angle_alpha   106.43
_cell_angle_beta   106.43
_cell_angle_gamma   27.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrYBr2
_chemical_formula_sum   'Sr1 Y1 Br2'
_cell_volume   130.75
_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  0.37  0.0  0.38  1.0
  Y  Y3  1  0.88  0.0  0.63  1.0
  Br  Br0  1  0.06  0.0  0.34  1.0
  Br  Br1  1  0.13  0.0  0.26  1.0

data_SrYBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.85
_cell_length_c   7.82
_cell_angle_alpha   106.43
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrYBr2
_chemical_formula_sum   'Sr1 Y1 Br2'
_cell_volume   130.75
_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  0.38  0.37  1.0
  Y  Y1  1  0.0  0.63  0.88  1.0
  Br  Br2  1  0.0  0.26  0.13  1.0
  Br  Br3  1  0.0  0.34  0.06  1.0

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