data_CaZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   136.61
_cell_angle_beta   125.66
_cell_angle_gamma   71.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnCu2
_chemical_formula_sum   'Ca1 Zn1 Cu2'
_cell_volume   70.72
_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  0.02  1.0
  Zn  Zn3  1  0.0  0.31  0.24  1.0
  Cu  Cu1  1  0.0  0.31  0.82  1.0
  Cu  Cu2  1  0.0  0.0  0.2  1.0

data_CaZnCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.62
_cell_length_c   5.06
_cell_angle_alpha   117.17
_cell_angle_beta   111.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnCu2
_chemical_formula_sum   'Ca1 Zn1 Cu2'
_cell_volume   70.72
_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  0.98  0.98  0.98  1.0
  Zn  Zn1  1  0.76  0.07  0.07  1.0
  Cu  Cu2  1  0.18  0.49  0.49  1.0
  Cu  Cu3  1  0.8  0.8  0.8  1.0

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