data_Mg2ZrBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrBe
_chemical_formula_sum   'Mg2 Zr1 Be1'
_cell_volume   80.13
_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
  Mg  Mg1  1  0.47  0.41  0.42  1.0
  Mg  Mg2  1  0.47  0.59  0.42  1.0
  Zr  Zr3  1  0.93  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Mg2ZrBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   117.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrBe
_chemical_formula_sum   'Mg2 Zr1 Be1'
_cell_volume   80.13
_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
  Mg  Mg0  1  0.42  0.47  0.41  1.0
  Mg  Mg1  1  0.42  0.47  0.59  1.0
  Zr  Zr2  1  -0.0  0.93  0.0  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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