data_Zr2ScBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.62
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScBe
_chemical_formula_sum   'Zr2 Sc1 Be1'
_cell_volume   79.98
_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  0.72  0.0  0.51  1.0
  Zr  Zr3  1  0.0  0.31  0.51  1.0
  Sc  Sc1  1  0.72  0.31  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Zr2ScBe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   5.02
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2ScBe
_chemical_formula_sum   'Zr2 Sc1 Be1'
_cell_volume   79.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.31  1.0
  Zr  Zr1  1  0.72  0.5  0.0  1.0
  Sc  Sc2  1  0.72  0.0  0.31  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Zr Zr Sc Be