data_ZrBeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   140.22
_cell_angle_beta   122.18
_cell_angle_gamma   72.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeSb2
_chemical_formula_sum   'Zr1 Be1 Sb2'
_cell_volume   81.66
_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
  Zr  Zr3  1  0.0  0.0  0.32  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.59  0.5  1.0
  Sb  Sb2  1  0.82  0.0  0.82  1.0

data_ZrBeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.18
_cell_length_c   5.36
_cell_angle_alpha   118.91
_cell_angle_beta   109.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeSb2
_chemical_formula_sum   'Zr1 Be1 Sb2'
_cell_volume   81.66
_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
  Zr  Zr0  1  0.0  0.32  0.32  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.82  0.99  1.0
  Sb  Sb3  1  0.41  0.91  0.91  1.0

Zr Be Sb Sb
Zr Be Sb Sb 0 1 o o o 1 3 - o - 1 2 o - - 1 2 o o o 2 3 - + o 