data_BaSr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   91.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Re
_chemical_formula_sum   'Ba1 Sr2 Re1'
_cell_volume   149.86
_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  0.92  0.0  0.08  1.0
  Sr  Sr2  1  0.0  0.0  0.65  1.0
  Sr  Sr3  1  0.71  0.97  0.53  1.0
  Re  Re1  1  0.93  0.97  0.15  1.0

data_BaSr2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   9.61
_cell_angle_alpha   91.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Re
_chemical_formula_sum   'Ba1 Sr2 Re1'
_cell_volume   149.86
_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  0.08  0.92  1.0
  Sr  Sr1  1  0.0  1.0  0.35  1.0
  Sr  Sr2  1  0.03  0.29  0.47  1.0
  Re  Re3  1  0.03  0.07  0.85  1.0

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