data_CaBeTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   131.96
_cell_angle_beta   131.96
_cell_angle_gamma   70.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeTl2
_chemical_formula_sum   'Ca1 Be1 Tl2'
_cell_volume   99.07
_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  0.31  0.0  0.32  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.64  1.0
  Tl  Tl3  1  0.0  0.31  0.32  1.0

data_CaBeTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.68
_cell_angle_alpha   114.02
_cell_angle_beta   114.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeTl2
_chemical_formula_sum   'Ca1 Be1 Tl2'
_cell_volume   99.07
_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  0.32  0.01  0.01  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.01  0.32  0.01  1.0
  Tl  Tl3  1  0.64  0.64  0.64  1.0

Ca Be Tl Tl