data_BeCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   151.64
_cell_angle_beta   151.64
_cell_angle_gamma   40.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu4
_chemical_formula_sum   'Be1 Cu4'
_cell_volume   64.21
_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  0.61  0.0  0.09  1.0
  Cu  Cu2  1  0.0  0.61  0.09  1.0
  Cu  Cu3  1  0.0  0.0  0.33  1.0
  Cu  Cu4  1  0.0  0.0  0.02  1.0

data_BeCu4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   110.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCu4
_chemical_formula_sum   'Be2 Cu8'
_cell_volume   128.42
_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  4  0.31  0.31  0.52  1.0
  Cu  Cu2  2  0.0  0.0  0.67  1.0
  Cu  Cu3  2  0.0  0.0  0.98  1.0

Be Cu Cu Cu Cu
Be Cu Cu Cu Cu 0 4 o o o 1 3 + o o 2 3 o + o 