data_Ca2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.25
_cell_angle_alpha   90.52
_cell_angle_beta   90.52
_cell_angle_gamma   31.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Zn
_chemical_formula_sum   'Ca4 Zn2'
_cell_volume   192.93
_cell_formula_units_Z   2
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  0.95  0.0  0.67  1.0
  Ca  Ca1  1  0.81  0.0  0.0  1.0
  Ca  Ca2  1  0.56  0.0  0.3  1.0
  Ca  Ca3  1  0.22  0.0  0.69  1.0
  Zn  Zn4  1  0.3  0.0  0.78  1.0
  Zn  Zn5  1  0.19  0.0  0.11  1.0

data_Ca2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   7.1
_cell_length_c   7.25
_cell_angle_alpha   90.52
_cell_angle_beta   90.0
_cell_angle_gamma   105.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Zn
_chemical_formula_sum   'Ca4 Zn2'
_cell_volume   192.93
_cell_formula_units_Z   2
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  0.05  0.33  1.0
  Ca  Ca1  1  0.0  0.19  1.0  1.0
  Ca  Ca2  1  0.0  0.44  0.7  1.0
  Ca  Ca3  1  0.0  0.78  0.31  1.0
  Zn  Zn4  1  0.0  0.7  0.22  1.0
  Zn  Zn5  1  0.0  0.81  0.89  1.0

Ca Ca Ca Ca Zn Zn