data_CaLaZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   5.22
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaZn2
_chemical_formula_sum   'Ca1 La1 Zn2'
_cell_volume   104.07
_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
  Ca  Ca0  1  0.43  0.0  0.12  1.0
  La  La1  1  0.31  0.61  0.58  1.0
  Zn  Zn2  1  0.22  0.0  0.97  1.0
  Zn  Zn3  1  0.23  0.61  0.74  1.0

data_CaLaZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.22
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaZn2
_chemical_formula_sum   'Ca1 La1 Zn2'
_cell_volume   104.07
_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
  Ca  Ca0  1  0.43  0.0  0.12  1.0
  La  La1  1  0.31  0.61  0.58  1.0
  Zn  Zn2  1  0.22  0.0  0.97  1.0
  Zn  Zn3  1  0.23  0.61  0.74  1.0

Ca La Zn Zn
Ca La Zn Zn 0 2 o o - 1 3 o o o 