data_ZrBeTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   3.19
_cell_angle_alpha   104.64
_cell_angle_beta   104.64
_cell_angle_gamma   116.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeTl2
_chemical_formula_sum   'Zr1 Be1 Tl2'
_cell_volume   88.8
_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
  Zr  Zr3  1  0.14  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.8  0.53  0.4  1.0
  Tl  Tl2  1  0.8  0.47  0.4  1.0

data_ZrBeTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.51
_cell_length_c   5.95
_cell_angle_alpha   117.0
_cell_angle_beta   104.64
_cell_angle_gamma   91.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeTl2
_chemical_formula_sum   'Zr1 Be1 Tl2'
_cell_volume   88.8
_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
  Zr  Zr0  1  0.0  0.0  0.14  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.88  0.47  0.28  1.0
  Tl  Tl3  1  0.93  0.53  0.33  1.0

Zr Be Tl Tl