data_LaZr2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.99
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Zn
_chemical_formula_sum   'La1 Zr2 Zn1'
_cell_volume   97.11
_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  0.69  1.0  0.72  1.0
  Zr  Zr2  1  0.69  1.0  0.03  1.0
  Zr  Zr3  1  0.0  0.0  0.53  1.0
  Zn  Zn1  1  0.0  0.0  0.68  1.0

data_LaZr2Zn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   3.99
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaZr2Zn
_chemical_formula_sum   'La1 Zr2 Zn1'
_cell_volume   97.11
_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  0.69  0.5  0.72  1.0
  Zr  Zr1  1  0.0  0.5  0.53  1.0
  Zr  Zr2  1  0.69  0.5  0.03  1.0
  Zn  Zn3  1  0.0  0.5  0.68  1.0

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