data_CaBeTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   5.05
_cell_angle_alpha   113.65
_cell_angle_beta   113.65
_cell_angle_gamma   37.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeTl2
_chemical_formula_sum   'Ca1 Be1 Tl2'
_cell_volume   102.67
_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  Ca1  1  0.38  0.0  0.39  1.0
  Be  Be0  1  0.06  0.0  0.15  1.0
  Tl  Tl2  1  0.39  0.0  0.01  1.0
  Tl  Tl3  1  0.73  0.0  0.31  1.0

data_CaBeTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.05
_cell_length_c   6.08
_cell_angle_alpha   113.65
_cell_angle_beta   108.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeTl2
_chemical_formula_sum   'Ca1 Be1 Tl2'
_cell_volume   102.67
_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  0.39  0.38  1.0
  Be  Be1  1  0.0  0.15  0.06  1.0
  Tl  Tl2  1  0.0  0.01  0.39  1.0
  Tl  Tl3  1  0.0  0.31  0.73  1.0

Ca Be Tl Tl