data_Ca2TlPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   133.24
_cell_angle_beta   133.24
_cell_angle_gamma   68.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlPt
_chemical_formula_sum   'Ca2 Tl1 Pt1'
_cell_volume   97.63
_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
  Ca  Ca1  1  0.27  0.0  0.37  1.0
  Tl  Tl3  1  0.0  0.27  0.37  1.0
  Pt  Pt2  1  0.0  0.0  0.74  1.0

data_Ca2TlPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.72
_cell_angle_alpha   113.38
_cell_angle_beta   113.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlPt
_chemical_formula_sum   'Ca2 Tl1 Pt1'
_cell_volume   97.63
_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
  Ca  Ca1  1  0.63  0.0  0.9  1.0
  Tl  Tl2  1  0.9  0.27  0.9  1.0
  Pt  Pt3  1  0.26  0.0  0.26  1.0

Ca Ca Tl Pt