data_BaSr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   91.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Re
_chemical_formula_sum   'Ba1 Sr2 Re1'
_cell_volume   155.95
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.78  0.88  0.42  1.0
  Sr  Sr3  1  0.78  0.88  0.67  1.0
  Re  Re1  1  0.9  0.0  0.54  1.0

data_BaSr2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   91.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Re
_chemical_formula_sum   'Ba1 Sr2 Re1'
_cell_volume   155.95
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.78  0.88  0.67  1.0
  Sr  Sr2  1  0.78  0.88  0.42  1.0
  Re  Re3  1  0.9  0.0  0.54  1.0

Ba Sr Sr Re
Ba Sr Sr Re 0 2 - - - 0 0 + o o 0 0 o + o 1 3 o + o 2 3 o + o 