data_BaY2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   3.57
_cell_angle_alpha   104.29
_cell_angle_beta   104.29
_cell_angle_gamma   120.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Be
_chemical_formula_sum   'Ba1 Y2 Be1'
_cell_volume   125.46
_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  0.4  0.0  0.0  1.0
  Y  Y2  1  0.81  0.98  0.55  1.0
  Y  Y3  1  0.81  0.02  0.55  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0

data_BaY2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.9
_cell_length_c   6.86
_cell_angle_alpha   114.94
_cell_angle_beta   104.29
_cell_angle_gamma   91.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Be
_chemical_formula_sum   'Ba1 Y2 Be1'
_cell_volume   125.46
_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  0.0  0.4  1.0
  Y  Y1  1  0.53  0.98  0.79  1.0
  Y  Y2  1  0.57  0.02  0.83  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Ba Y Y Be