data_CaTlSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   133.12
_cell_angle_beta   133.12
_cell_angle_gamma   68.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlSn2
_chemical_formula_sum   'Ca1 Tl1 Sn2'
_cell_volume   112.23
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.38  0.47  1.0
  Sn  Sn1  1  0.38  0.0  0.47  1.0
  Sn  Sn2  1  0.0  0.0  0.95  1.0

data_CaTlSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.99
_cell_angle_alpha   113.44
_cell_angle_beta   113.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlSn2
_chemical_formula_sum   'Ca1 Tl1 Sn2'
_cell_volume   112.23
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.91  0.38  0.91  1.0
  Sn  Sn2  1  0.05  0.0  0.05  1.0
  Sn  Sn3  1  0.53  0.0  0.91  1.0

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