data_BaReSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02
_cell_length_b   10.02
_cell_length_c   10.02
_cell_angle_alpha   20.22
_cell_angle_beta   20.22
_cell_angle_gamma   20.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReSn2
_chemical_formula_sum   'Ba1 Re1 Sn2'
_cell_volume   105.23
_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  0.0  0.72  1.0
  Sn  Sn2  1  0.0  0.0  0.81  1.0
  Sn  Sn3  1  0.0  0.0  0.64  1.0

data_BaReSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   3.52
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   101.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaReSn2
_chemical_formula_sum   'Ba2 Re2 Sn4'
_cell_volume   210.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.28  1.0
  Sn  Sn2  2  0.0  0.0  0.19  1.0
  Sn  Sn3  2  0.0  0.0  0.36  1.0

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