data_BeTl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   51.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl2Zn
_chemical_formula_sum   'Be1 Tl2 Zn1'
_cell_volume   87.73
_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
  Be  Be0  1  0.0  0.0  0.34  1.0
  Tl  Tl1  1  0.19  0.0  0.92  1.0
  Tl  Tl2  1  0.0  0.0  0.65  1.0
  Zn  Zn3  1  0.19  0.0  0.27  1.0

data_BeTl2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.39
_cell_length_c   5.07
_cell_angle_alpha   115.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl2Zn
_chemical_formula_sum   'Be1 Tl2 Zn1'
_cell_volume   87.73
_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
  Be  Be0  1  0.0  0.34  0.34  1.0
  Tl  Tl1  1  0.0  0.65  0.65  1.0
  Tl  Tl2  1  0.81  0.92  0.92  1.0
  Zn  Zn3  1  0.81  0.27  0.27  1.0

Be Tl Tl Zn
Be Tl Tl Zn 0 3 o o o 0 2 o o o 1 2 o o o 1 3 o o + 