data_Ba2BeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   8.64
_cell_angle_alpha   106.66
_cell_angle_beta   106.66
_cell_angle_gamma   62.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeCu
_chemical_formula_sum   'Ba2 Be1 Cu1'
_cell_volume   148.99
_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  0.76  0.0  0.04  1.0
  Ba  Ba1  1  0.08  0.0  0.09  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.42  0.0  0.07  1.0

data_Ba2BeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   8.53
_cell_angle_alpha   92.69
_cell_angle_beta   103.98
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeCu
_chemical_formula_sum   'Ba2 Be1 Cu1'
_cell_volume   148.99
_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  0.72  0.0  0.96  1.0
  Ba  Ba1  1  0.99  0.0  0.91  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.35  0.0  0.93  1.0

Ba Ba Be Cu