data_LaZr2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   4.98
_cell_angle_alpha   113.05
_cell_angle_beta   113.05
_cell_angle_gamma   32.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Be
_chemical_formula_sum   'La1 Zr2 Be1'
_cell_volume   89.49
_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  0.68  0.0  0.17  1.0
  Zr  Zr2  1  0.64  0.0  0.02  1.0
  Zr  Zr3  1  1.0  0.0  0.07  1.0
  Be  Be0  1  0.91  0.0  0.55  1.0

data_LaZr2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.98
_cell_length_c   6.09
_cell_angle_alpha   113.05
_cell_angle_beta   106.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Be
_chemical_formula_sum   'La1 Zr2 Be1'
_cell_volume   89.49
_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  0.17  0.68  1.0
  Zr  Zr1  1  0.0  0.02  0.64  1.0
  Zr  Zr2  1  0.0  0.07  1.0  1.0
  Be  Be3  1  0.0  0.55  0.91  1.0

La Zr Zr Be