data_La2ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrCu
_chemical_formula_sum   'La2 Zr1 Cu1'
_cell_volume   106.91
_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  0.46  0.0  0.93  1.0
  La  La2  1  0.46  0.0  0.75  1.0
  Zr  Zr3  1  0.0  0.0  0.34  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_La2ZrCu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   La2ZrCu
_chemical_formula_sum   'La2 Zr1 Cu1'
_cell_volume   106.93
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.46  0.0  0.75  1.0
  La  La1  1  0.46  0.0  0.93  1.0
  Zr  Zr2  1  0.0  0.0  0.34  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

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