data_BeCoCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   4.1
_cell_angle_alpha   127.08
_cell_angle_beta   127.08
_cell_angle_gamma   78.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoCu2
_chemical_formula_sum   'Be1 Co1 Cu2'
_cell_volume   42.36
_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
  Co  Co1  1  0.82  0.0  0.59  1.0
  Cu  Cu2  1  0.0  0.0  0.18  1.0
  Cu  Cu3  1  0.0  0.82  0.59  1.0

data_BeCoCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   4.1
_cell_angle_alpha   116.46
_cell_angle_beta   116.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoCu2
_chemical_formula_sum   'Be1 Co1 Cu2'
_cell_volume   42.36
_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
  Co  Co1  1  0.59  0.77  0.77  1.0
  Cu  Cu2  1  0.18  0.18  0.18  1.0
  Cu  Cu3  1  0.77  0.59  0.77  1.0

Be Co Cu Cu
Be Co Cu Cu 0 2 o o o 1 3 + - o 