data_KBeZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   2.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeZn2
_chemical_formula_sum   'K1 Be1 Zn2'
_cell_volume   82.85
_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
  K  K1  1  0.15  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.57  0.51  0.32  1.0
  Zn  Zn3  1  0.57  0.49  0.32  1.0

data_KBeZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   115.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeZn2
_chemical_formula_sum   'K1 Be1 Zn2'
_cell_volume   82.85
_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
  K  K0  1  0.0  0.15  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.32  0.57  0.49  1.0
  Zn  Zn3  1  0.32  0.57  0.51  1.0

K Be Zn Zn
K Be Zn Zn 0 1 o o o 2 3 o o o 