data_LaZr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   3.29
_cell_angle_alpha   103.82
_cell_angle_beta   103.82
_cell_angle_gamma   121.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Cu
_chemical_formula_sum   'La1 Zr2 Cu1'
_cell_volume   92.2
_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
  La  La1  1  0.99  0.0  0.0  1.0
  Zr  Zr2  1  0.69  0.31  0.43  1.0
  Zr  Zr3  1  0.69  0.69  0.43  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_LaZr2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.23
_cell_length_c   6.15
_cell_angle_alpha   114.01
_cell_angle_beta   103.82
_cell_angle_gamma   93.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Cu
_chemical_formula_sum   'La1 Zr2 Cu1'
_cell_volume   92.2
_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
  La  La0  1  0.0  0.0  0.99  1.0
  Zr  Zr1  1  0.12  0.69  0.38  1.0
  Zr  Zr2  1  0.74  0.31  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

La Zr Zr Cu
La Zr Zr Cu 0 3 + o o 0 2 o - - 1 2 o o o 2 3 + + + 