data_CaBeTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   4.35
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   101.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeTl2
_chemical_formula_sum   'Ca1 Be1 Tl2'
_cell_volume   99.53
_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  0.25  0.0  0.04  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.58  0.18  0.78  1.0
  Tl  Tl3  1  0.93  0.18  0.3  1.0

data_CaBeTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.35
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   101.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeTl2
_chemical_formula_sum   'Ca1 Be1 Tl2'
_cell_volume   99.53
_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  0.25  0.0  0.04  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.58  0.18  0.78  1.0
  Tl  Tl3  1  0.93  0.18  0.3  1.0

Ca Be Tl Tl