data_BeCu2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.53
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2Sb
_chemical_formula_sum   'Be1 Cu2 Sb1'
_cell_volume   58.47
_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  0.13  1.0
  Cu  Cu1  1  0.58  0.76  0.2  1.0
  Cu  Cu2  1  0.0  0.0  0.14  1.0
  Sb  Sb3  1  0.58  0.76  0.64  1.0

data_BeCu2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.53
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCu2Sb
_chemical_formula_sum   'Be1 Cu2 Sb1'
_cell_volume   58.47
_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  0.13  1.0
  Cu  Cu1  1  0.0  0.0  0.14  1.0
  Cu  Cu2  1  0.58  0.76  0.2  1.0
  Sb  Sb3  1  0.58  0.76  0.64  1.0

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