data_La2ZrBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.45
_cell_angle_alpha   102.13
_cell_angle_beta   102.13
_cell_angle_gamma   34.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrBe
_chemical_formula_sum   'La2 Zr1 Be1'
_cell_volume   100.52
_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
  La  La1  1  0.66  0.0  0.15  1.0
  La  La2  1  0.14  0.0  0.16  1.0
  Zr  Zr3  1  0.9  0.0  0.66  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_La2ZrBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.45
_cell_length_c   5.76
_cell_angle_alpha   102.13
_cell_angle_beta   107.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrBe
_chemical_formula_sum   'La2 Zr1 Be1'
_cell_volume   100.52
_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
  La  La0  1  0.0  0.15  0.66  1.0
  La  La1  1  0.0  0.16  0.14  1.0
  Zr  Zr2  1  0.0  0.66  0.9  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

La La Zr Be
La La Zr Be 0 3 + o o 0 1 + o o 0 2 o o o 1 3 o o o 2 3 + o + 