data_Ba2MgBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   10.2
_cell_angle_alpha   99.86
_cell_angle_beta   99.86
_cell_angle_gamma   54.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgBe
_chemical_formula_sum   'Ba2 Mg1 Be1'
_cell_volume   164.21
_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
  Ba  Ba0  1  0.52  0.0  0.1  1.0
  Ba  Ba1  1  0.53  0.0  0.91  1.0
  Mg  Mg3  1  0.02  0.0  0.01  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0

data_Ba2MgBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.5
_cell_length_c   10.2
_cell_angle_alpha   99.86
_cell_angle_beta   90.0
_cell_angle_gamma   117.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgBe
_chemical_formula_sum   'Ba2 Mg1 Be1'
_cell_volume   164.21
_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
  Ba  Ba0  1  0.0  0.47  0.09  1.0
  Ba  Ba1  1  0.0  0.48  0.9  1.0
  Mg  Mg2  1  0.0  0.98  0.99  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Ba Ba Mg Be