data_Zr2BeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.92
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   107.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeFe
_chemical_formula_sum   'Zr2 Be1 Fe1'
_cell_volume   65.71
_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  0.6  0.0  0.53  1.0
  Zr  Zr3  1  0.95  0.96  0.74  1.0
  Be  Be0  1  0.27  0.0  0.45  1.0
  Fe  Fe1  1  0.28  0.96  0.73  1.0

data_Zr2BeFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.92
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   107.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeFe
_chemical_formula_sum   'Zr2 Be1 Fe1'
_cell_volume   65.71
_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  0.6  0.0  0.53  1.0
  Zr  Zr1  1  0.95  0.96  0.74  1.0
  Be  Be2  1  0.27  0.0  0.45  1.0
  Fe  Fe3  1  0.28  0.96  0.73  1.0

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