data_CaTlSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   3.62
_cell_angle_alpha   91.02
_cell_angle_beta   91.02
_cell_angle_gamma   106.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlSn2
_chemical_formula_sum   'Ca1 Tl1 Sn2'
_cell_volume   110.8
_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  0.39  0.0  0.0  1.0
  Sn  Sn1  1  0.64  0.74  0.81  1.0
  Sn  Sn2  1  0.64  0.26  0.81  1.0

data_CaTlSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   106.18
_cell_angle_beta   91.02
_cell_angle_gamma   91.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlSn2
_chemical_formula_sum   'Ca1 Tl1 Sn2'
_cell_volume   110.8
_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  0.0  0.39  0.0  1.0
  Sn  Sn2  1  0.81  0.64  0.26  1.0
  Sn  Sn3  1  0.81  0.64  0.74  1.0

Ca Tl Sn Sn