data_BaBe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   135.17
_cell_angle_beta   108.02
_cell_angle_gamma   88.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Cu
_chemical_formula_sum   'Ba1 Be2 Cu1'
_cell_volume   89.75
_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  0.71  1.0
  Be  Be1  1  0.0  0.05  0.67  1.0
  Be  Be2  1  0.98  0.0  0.04  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

data_BaBe2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   71.98
_cell_angle_beta   67.58
_cell_angle_gamma   67.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Cu
_chemical_formula_sum   'Ba1 Be2 Cu1'
_cell_volume   89.75
_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  0.71  0.0  0.29  1.0
  Be  Be1  1  0.06  0.98  0.96  1.0
  Be  Be2  1  0.67  -0.0  0.39  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Ba Be Be Cu
Ba Be Be Cu 0 1 o o o 2 3 + o o 