data_BeTl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   123.96
_cell_angle_beta   123.96
_cell_angle_gamma   83.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl2Zn
_chemical_formula_sum   'Be1 Tl2 Zn1'
_cell_volume   87.03
_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  0.0  1.0
  Tl  Tl1  1  0.39  0.0  0.9  1.0
  Tl  Tl2  1  0.0  0.39  0.9  1.0
  Zn  Zn3  1  0.0  0.0  0.8  1.0

data_BeTl2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   131.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeTl2Zn
_chemical_formula_sum   'Be2 Tl4 Zn2'
_cell_volume   174.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  4  0.3  0.3  0.51  1.0
  Zn  Zn2  2  0.0  0.0  0.8  1.0

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