data_CaLa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   5.97
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   99.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Tl
_chemical_formula_sum   'Ca1 La2 Tl1'
_cell_volume   136.76
_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
  La  La1  1  0.3  0.98  0.76  1.0
  La  La2  1  0.38  0.98  0.42  1.0
  Tl  Tl3  1  0.34  0.0  0.09  1.0

data_CaLa2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.97
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   99.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Tl
_chemical_formula_sum   'Ca1 La2 Tl1'
_cell_volume   136.76
_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
  La  La1  1  0.3  0.98  0.76  1.0
  La  La2  1  0.38  0.98  0.42  1.0
  Tl  Tl3  1  0.34  0.0  0.09  1.0

Ca La La Tl