data_Zr2TaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.57
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   99.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaBe
_chemical_formula_sum   'Zr2 Ta1 Be1'
_cell_volume   76.16
_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  0.28  0.0  0.91  1.0
  Zr  Zr3  1  0.17  0.28  0.63  1.0
  Ta  Ta1  1  0.59  0.28  0.05  1.0
  Be  Be0  1  0.65  0.0  0.53  1.0

data_Zr2TaBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.57
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   99.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaBe
_chemical_formula_sum   'Zr2 Ta1 Be1'
_cell_volume   76.16
_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  0.17  0.28  0.63  1.0
  Zr  Zr1  1  0.28  0.0  0.91  1.0
  Ta  Ta2  1  0.59  0.28  0.05  1.0
  Be  Be3  1  0.65  0.0  0.53  1.0

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