data_CaZn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   45.12
_cell_angle_beta   45.12
_cell_angle_gamma   45.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Cu
_chemical_formula_sum   'Ca1 Zn2 Cu1'
_cell_volume   80.42
_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  0.6  1.0
  Zn  Zn2  1  0.0  0.0  0.86  1.0
  Zn  Zn3  1  0.0  0.0  0.58  1.0
  Cu  Cu1  1  0.0  0.0  0.64  1.0

data_CaZn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.45
_cell_length_b   4.3
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   116.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZn2Cu
_chemical_formula_sum   'Ca2 Zn4 Cu2'
_cell_volume   160.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.6  1.0
  Zn  Zn1  2  0.0  0.0  0.58  1.0
  Zn  Zn2  2  0.0  0.0  0.86  1.0
  Cu  Cu3  2  0.0  0.0  0.64  1.0

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