data_Ca2TlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   5.49
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlSn
_chemical_formula_sum   'Ca2 Tl1 Sn1'
_cell_volume   117.81
_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
  Ca  Ca0  1  0.0  0.0  0.65  1.0
  Ca  Ca1  1  0.0  0.74  0.46  1.0
  Tl  Tl3  1  0.96  0.74  0.73  1.0
  Sn  Sn2  1  0.96  0.0  0.38  1.0

data_Ca2TlSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   5.48
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlSn
_chemical_formula_sum   'Ca2 Tl1 Sn1'
_cell_volume   117.81
_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
  Ca  Ca0  1  0.0  0.35  0.0  1.0
  Ca  Ca1  1  0.0  0.54  0.26  1.0
  Tl  Tl2  1  0.04  0.27  0.26  1.0
  Sn  Sn3  1  0.04  0.62  0.0  1.0

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