data_Ca2ZnFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   116.69
_cell_angle_beta   116.69
_cell_angle_gamma   95.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnFe2
_chemical_formula_sum   'Ca2 Zn1 Fe2'
_cell_volume   115.02
_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  0.82  0.8  1.0
  Ca  Ca1  1  0.82  0.0  0.8  1.0
  Zn  Zn4  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.66  1.0
  Fe  Fe3  1  0.0  0.0  0.55  1.0

data_Ca2ZnFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.21
_cell_length_b   7.99
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   132.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ZnFe2
_chemical_formula_sum   'Ca4 Zn2 Fe4'
_cell_volume   230.04
_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  4  0.09  0.09  0.2  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  2  0.0  0.0  0.34  1.0
  Fe  Fe3  2  0.0  0.0  0.45  1.0

Ca Ca Zn Fe Fe