data_BeCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   133.95
_cell_angle_beta   115.94
_cell_angle_gamma   82.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuBi2
_chemical_formula_sum   'Be1 Cu1 Bi2'
_cell_volume   86.47
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.89  1.0
  Bi  Bi1  1  0.0  0.74  0.06  1.0
  Bi  Bi2  1  0.02  0.0  0.83  1.0

data_BeCuBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   64.06
_cell_angle_beta   66.97
_cell_angle_gamma   66.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCuBi2
_chemical_formula_sum   'Be1 Cu1 Bi2'
_cell_volume   86.47
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.89  0.0  0.11  1.0
  Bi  Bi2  1  0.06  0.0  0.68  1.0
  Bi  Bi3  1  0.81  0.02  0.17  1.0

Be Cu Bi Bi
Be Cu Bi Bi 0 1 o o - 0 2 o - o 1 3 o o o 