data_Sc2BeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.3
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   92.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BeCu
_chemical_formula_sum   'Sc2 Be1 Cu1'
_cell_volume   65.2
_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
  Sc  Sc2  1  0.34  0.65  0.76  1.0
  Sc  Sc3  1  0.51  0.65  0.52  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.85  0.0  0.14  1.0

data_Sc2BeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.3
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   92.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BeCu
_chemical_formula_sum   'Sc2 Be1 Cu1'
_cell_volume   65.2
_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
  Sc  Sc0  1  0.34  0.65  0.76  1.0
  Sc  Sc1  1  0.51  0.65  0.52  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.85  0.0  0.14  1.0

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