data_ZrBe2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.83
_cell_angle_alpha   107.33
_cell_angle_beta   107.33
_cell_angle_gamma   30.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Cd
_chemical_formula_sum   'Zr1 Be2 Cd1'
_cell_volume   62.13
_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  0.93  0.0  0.9  1.0
  Be  Be0  1  0.56  0.0  0.02  1.0
  Be  Be1  1  0.74  0.0  0.38  1.0
  Cd  Cd2  1  0.34  0.0  0.58  1.0

data_ZrBe2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.83
_cell_length_c   5.15
_cell_angle_alpha   107.33
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Cd
_chemical_formula_sum   'Zr1 Be2 Cd1'
_cell_volume   62.13
_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  0.9  0.93  1.0
  Be  Be1  1  0.0  0.02  0.56  1.0
  Be  Be2  1  0.0  0.38  0.74  1.0
  Cd  Cd3  1  0.0  0.58  0.34  1.0

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