data_BaYBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   150.31
_cell_angle_beta   150.31
_cell_angle_gamma   42.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYBe
_chemical_formula_sum   'Ba1 Y1 Be1'
_cell_volume   93.15
_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  0.15  1.0
  Y  Y2  1  0.0  0.0  0.69  1.0
  Be  Be1  1  0.0  0.0  0.18  1.0

data_BaYBe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   111.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaYBe
_chemical_formula_sum   'Ba2 Y2 Be2'
_cell_volume   186.3
_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
  Ba  Ba0  2  0.15  0.0  0.15  1.0
  Y  Y1  2  0.19  0.5  0.69  1.0
  Be  Be2  2  0.18  0.0  0.18  1.0

Ba Y Be
Ba Y Be 0 2 o o o 0 1 + o o 0 1 o + o 0 1 o o o 0 1 o o - 1 1 + o + 1 1 o + + 1 2 o o o 1 2 o o + 