data_BaCa2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Sn
_chemical_formula_sum   'Ba1 Ca2 Sn1'
_cell_volume   162.63
_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  0.11  0.11  0.4  1.0
  Ca  Ca1  1  0.0  0.0  0.37  1.0
  Ca  Ca2  1  0.11  0.11  0.75  1.0
  Sn  Sn3  1  0.0  0.0  0.2  1.0

data_BaCa2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCa2Sn
_chemical_formula_sum   'Ba2 Ca4 Sn2'
_cell_volume   325.26
_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  0.11  0.0  0.4  1.0
  Ca  Ca1  2  0.0  0.0  0.37  1.0
  Ca  Ca2  2  0.11  0.0  0.75  1.0
  Sn  Sn3  2  0.0  0.0  0.2  1.0

Ba Ca Ca Sn
Ba Ca Ca Sn 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o + 