data_Sr2ZrBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrBe
_chemical_formula_sum   'Sr2 Zr1 Be1'
_cell_volume   116.79
_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
  Sr  Sr1  1  0.76  0.76  0.98  1.0
  Sr  Sr2  1  0.76  0.76  0.48  1.0
  Zr  Zr3  1  0.0  0.0  0.73  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Sr2ZrBe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZrBe
_chemical_formula_sum   'Sr4 Zr2 Be2'
_cell_volume   233.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sr  Sr0  2  0.26  0.5  0.48  1.0
  Sr  Sr1  2  0.26  0.5  0.98  1.0
  Zr  Zr2  2  0.0  0.0  0.73  1.0
  Be  Be3  2  0.0  0.0  0.0  1.0

Sr Sr Zr Be
Sr Sr Zr Be 0 3 + + + 0 2 + + o 1 2 + + o 2 3 o o + 