data_TiBeZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeZn2
_chemical_formula_sum   'Ti1 Be1 Zn2'
_cell_volume   53.02
_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
  Ti  Ti1  1  0.0  0.0  0.47  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.38  0.38  0.46  1.0
  Zn  Zn3  1  0.38  0.38  0.48  1.0

data_TiBeZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeZn2
_chemical_formula_sum   'Ti2 Be2 Zn4'
_cell_volume   106.05
_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
  Ti  Ti0  2  0.0  0.0  0.47  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Zn  Zn2  2  0.38  0.0  0.46  1.0
  Zn  Zn3  2  0.38  0.0  0.48  1.0

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