data_BaBe2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   36.75
_cell_angle_beta   36.75
_cell_angle_gamma   36.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Zn
_chemical_formula_sum   'Ba1 Be2 Zn1'
_cell_volume   82.31
_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
  Ba  Ba0  1  0.0  0.0  0.88  1.0
  Be  Be1  1  0.0  0.0  0.05  1.0
  Be  Be2  1  0.0  0.0  0.71  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_BaBe2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.94
_cell_length_b   4.01
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   111.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaBe2Zn
_chemical_formula_sum   'Ba2 Be4 Zn2'
_cell_volume   164.62
_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
  Ba  Ba0  2  -0.0  0.0  0.12  1.0
  Be  Be1  2  -0.0  0.0  0.29  1.0
  Be  Be2  2  0.0  0.0  0.95  1.0
  Zn  Zn3  2  -0.0  0.0  0.0  1.0

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