data_Sr2CaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   129.5
_cell_angle_beta   129.5
_cell_angle_gamma   74.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaSn
_chemical_formula_sum   'Sr2 Ca1 Sn1'
_cell_volume   146.94
_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
  Sr  Sr2  1  0.0  0.7  0.52  1.0
  Sr  Sr3  1  0.7  0.0  0.52  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.05  1.0

data_Sr2CaSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   127.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2CaSn
_chemical_formula_sum   'Sr4 Ca2 Sn2'
_cell_volume   293.87
_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
  Sr  Sr0  4  0.33  0.15  0.18  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.45  0.5  0.95  1.0

Sr Sr Ca Sn
Sr Sr Ca Sn 0 3 o + + 0 2 o + + 0 1 - + o 1 3 + o + 1 2 + o + 2 3 o o o 