data_BeZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZn2B
_chemical_formula_sum   'Be1 Zn2 B1'
_cell_volume   45.16
_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  Be1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.17  0.62  0.49  1.0
  Zn  Zn3  1  0.17  0.38  0.49  1.0
  B  B0  1  0.34  0.0  0.0  1.0

data_BeZn2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.99
_cell_length_b   2.98
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   108.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeZn2B
_chemical_formula_sum   'Be1 Zn2 B1'
_cell_volume   45.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zn  Zn1  1  0.17  0.5  0.38  1.0
  Zn  Zn2  1  0.17  0.5  0.62  1.0
  B  B3  1  0.34  0.0  0.0  1.0

Be Zn Zn B
Be Zn Zn B 0 3 o o o 1 2 o o o 