data_Zr2BeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   41.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeSi
_chemical_formula_sum   'Zr2 Be1 Si1'
_cell_volume   68.68
_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  Zr2  1  0.0  0.0  0.69  1.0
  Zr  Zr3  1  0.83  0.0  0.68  1.0
  Be  Be0  1  0.0  0.0  0.88  1.0
  Si  Si1  1  0.83  0.0  0.53  1.0

data_Zr2BeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.78
_cell_length_c   5.31
_cell_angle_alpha   110.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeSi
_chemical_formula_sum   'Zr2 Be1 Si1'
_cell_volume   68.68
_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  0.69  0.69  1.0
  Zr  Zr1  1  0.17  0.68  0.68  1.0
  Be  Be2  1  0.0  0.88  0.88  1.0
  Si  Si3  1  0.17  0.53  0.53  1.0

Zr Zr Be Si
Zr Zr Be Si 0 1 - o o 0 2 o o o 1 3 o o o 