data_BaReSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   3.22
_cell_angle_alpha   101.28
_cell_angle_beta   101.28
_cell_angle_gamma   96.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReSi2
_chemical_formula_sum   'Ba1 Re1 Si2'
_cell_volume   80.82
_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
  Re  Re1  1  0.42  0.0  0.0  1.0
  Si  Si2  1  0.23  0.92  0.54  1.0
  Si  Si3  1  0.23  0.08  0.54  1.0

data_BaReSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   96.7
_cell_angle_beta   101.28
_cell_angle_gamma   101.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReSi2
_chemical_formula_sum   'Ba1 Re1 Si2'
_cell_volume   80.82
_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
  Re  Re1  1  0.0  0.42  0.0  1.0
  Si  Si2  1  0.54  0.23  0.08  1.0
  Si  Si3  1  0.54  0.23  0.92  1.0

Ba Re Si Si