data_CaTlPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.6
_cell_angle_alpha   110.13
_cell_angle_beta   110.13
_cell_angle_gamma   46.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlPt2
_chemical_formula_sum   'Ca1 Tl1 Pt2'
_cell_volume   81.18
_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  0.82  0.0  0.13  1.0
  Pt  Pt1  1  0.6  0.0  0.18  1.0
  Pt  Pt2  1  0.03  0.0  0.09  1.0

data_CaTlPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.6
_cell_length_c   5.1
_cell_angle_alpha   110.13
_cell_angle_beta   113.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlPt2
_chemical_formula_sum   'Ca1 Tl1 Pt2'
_cell_volume   81.18
_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  0.13  0.82  1.0
  Pt  Pt2  1  0.0  0.09  0.03  1.0
  Pt  Pt3  1  0.0  0.18  0.6  1.0

Ca Tl Pt Pt