data_BeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   23.92
_cell_angle_beta   23.92
_cell_angle_gamma   23.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2
_chemical_formula_sum   'Be1 Cu2'
_cell_volume   31.94
_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  0.6  1.0
  Cu  Cu2  1  0.0  0.0  0.02  1.0

data_BeCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   2.51
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   103.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCu2
_chemical_formula_sum   'Be2 Cu4'
_cell_volume   63.89
_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  0.98  1.0
  Cu  Cu2  2  -0.0  0.0  0.4  1.0

Be Cu Cu