data_BaCaSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaSn3
_chemical_formula_sum   'Ba1 Ca1 Sn3'
_cell_volume   226.14
_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  Ba1  1  0.05  0.05  0.05  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.05  0.0  0.05  1.0
  Sn  Sn3  1  0.05  0.05  0.0  1.0
  Sn  Sn4  1  0.0  0.05  0.05  1.0

data_BaCaSn3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   10.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaSn3
_chemical_formula_sum   'Ba3 Ca3 Sn9'
_cell_volume   678.43
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.05  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  9  0.02  0.03  0.03  1.0

Ba Ca Sn Sn Sn
Ba Ca Sn Sn Sn 0 4 o o o 0 2 o o o 0 3 o o o 1 4 o o o 1 2 o o o 1 3 o o o 