data_LaBeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   149.85
_cell_angle_beta   149.85
_cell_angle_gamma   43.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeCu
_chemical_formula_sum   'La1 Be1 Cu1'
_cell_volume   53.33
_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
  La  La2  1  0.0  0.0  0.4  1.0
  Be  Be0  1  0.0  0.0  0.57  1.0
  Cu  Cu1  1  0.0  0.0  0.2  1.0

data_LaBeCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   111.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaBeCu
_chemical_formula_sum   'La2 Be2 Cu2'
_cell_volume   106.65
_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
  La  La0  2  0.0  0.0  0.6  1.0
  Be  Be1  2  0.0  0.0  0.43  1.0
  Cu  Cu2  2  0.0  0.0  0.8  1.0

La Be Cu
La Be Cu 0 1 o o o 0 2 o o o 