data_BeCu2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   8.14
_cell_angle_alpha   18.96
_cell_angle_beta   18.96
_cell_angle_gamma   18.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2Ge
_chemical_formula_sum   'Be1 Cu2 Ge1'
_cell_volume   49.8
_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  0.0  0.0  0.21  1.0
  Cu  Cu2  1  0.0  0.0  0.78  1.0
  Ge  Ge3  1  0.0  0.0  0.99  1.0

data_BeCu2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   2.68
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   100.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCu2Ge
_chemical_formula_sum   'Be2 Cu4 Ge2'
_cell_volume   99.59
_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
  Be  Be0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.22  1.0
  Cu  Cu2  2  0.0  0.0  0.79  1.0
  Ge  Ge3  2  0.0  0.0  0.01  1.0

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