data_CaZnIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   130.37
_cell_angle_beta   129.43
_cell_angle_gamma   73.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnIn2
_chemical_formula_sum   'Ca1 Zn1 In2'
_cell_volume   99.42
_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  0.67  1.0
  Zn  Zn3  1  0.34  0.0  0.43  1.0
  In  In1  1  0.34  0.0  0.01  1.0
  In  In2  1  0.0  0.0  0.29  1.0

data_CaZnIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.76
_cell_length_c   5.57
_cell_angle_alpha   115.28
_cell_angle_beta   114.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnIn2
_chemical_formula_sum   'Ca1 Zn1 In2'
_cell_volume   99.42
_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  0.33  0.33  0.33  1.0
  Zn  Zn1  1  0.91  0.57  0.91  1.0
  In  In2  1  0.33  0.99  0.33  1.0
  In  In3  1  0.71  0.71  0.71  1.0

Ca Zn In In