data_CaZn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   141.22
_cell_angle_beta   141.22
_cell_angle_gamma   56.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn4
_chemical_formula_sum   'Ca1 Zn4'
_cell_volume   95.75
_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  0.0  1.0
  Zn  Zn1  1  0.08  0.0  0.77  1.0
  Zn  Zn2  1  0.0  0.08  0.77  1.0
  Zn  Zn3  1  0.0  0.0  0.77  1.0
  Zn  Zn4  1  0.0  0.0  0.29  1.0

data_CaZn4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   118.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZn4
_chemical_formula_sum   'Ca2 Zn8'
_cell_volume   191.5
_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  0.0  1.0
  Zn  Zn1  4  0.04  0.04  0.31  1.0
  Zn  Zn2  2  0.0  0.0  0.23  1.0
  Zn  Zn3  2  0.0  0.0  0.71  1.0

Ca Zn Zn Zn Zn