data_CaLa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   146.26
_cell_angle_beta   130.4
_cell_angle_gamma   61.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Zn
_chemical_formula_sum   'Ca1 La2 Zn1'
_cell_volume   127.17
_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  0.0  0.0  0.21  1.0
  La  La1  1  0.95  0.0  0.0  1.0
  La  La2  1  0.0  0.0  0.31  1.0
  Zn  Zn3  1  0.0  0.82  0.05  1.0

data_CaLa2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.64
_cell_length_c   6.72
_cell_angle_alpha   114.8
_cell_angle_beta   106.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Zn
_chemical_formula_sum   'Ca1 La2 Zn1'
_cell_volume   127.17
_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  0.0  0.21  0.21  1.0
  La  La1  1  0.0  0.0  0.05  1.0
  La  La2  1  0.0  0.31  0.31  1.0
  Zn  Zn3  1  0.18  0.23  0.23  1.0

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