data_Ca2BeZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeZn
_chemical_formula_sum   'Ca2 Be1 Zn1'
_cell_volume   92.83
_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
  Ca  Ca1  1  0.76  0.8  0.72  1.0
  Ca  Ca2  1  0.74  0.8  0.48  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.96  0.0  0.6  1.0

data_Ca2BeZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeZn
_chemical_formula_sum   'Ca2 Be1 Zn1'
_cell_volume   92.83
_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
  Ca  Ca0  1  0.74  0.8  0.48  1.0
  Ca  Ca1  1  0.76  0.8  0.72  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.96  0.0  0.6  1.0

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