data_CaZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   4.25
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   101.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Cu
_chemical_formula_sum   'Ca1 Zn2 Cu1'
_cell_volume   80.14
_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  0.11  0.0  0.87  1.0
  Zn  Zn2  1  0.33  0.0  0.01  1.0
  Zn  Zn3  1  0.73  0.13  0.09  1.0
  Cu  Cu1  1  0.39  0.13  0.16  1.0

data_CaZn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.25
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   101.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Cu
_chemical_formula_sum   'Ca1 Zn2 Cu1'
_cell_volume   80.14
_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  0.11  0.0  0.87  1.0
  Zn  Zn1  1  0.33  0.0  0.01  1.0
  Zn  Zn2  1  0.73  0.13  0.09  1.0
  Cu  Cu3  1  0.39  0.13  0.16  1.0

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