data_CaZnCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.55
_cell_angle_alpha   110.02
_cell_angle_beta   110.02
_cell_angle_gamma   58.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnCo2
_chemical_formula_sum   'Ca1 Zn1 Co2'
_cell_volume   72.4
_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  0.19  0.0  0.9  1.0
  Zn  Zn3  1  0.43  0.0  0.78  1.0
  Co  Co1  1  0.04  0.0  0.93  1.0
  Co  Co2  1  0.79  0.0  0.05  1.0

data_CaZnCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.08
_cell_length_c   5.55
_cell_angle_alpha   110.02
_cell_angle_beta   90.0
_cell_angle_gamma   119.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnCo2
_chemical_formula_sum   'Ca1 Zn1 Co2'
_cell_volume   72.4
_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  0.81  0.1  1.0
  Zn  Zn1  1  0.0  0.57  0.22  1.0
  Co  Co2  1  0.0  0.21  0.95  1.0
  Co  Co3  1  0.0  0.96  0.07  1.0

Ca Zn Co Co
Ca Zn Co Co 0 2 o o o 0 1 o o o 2 3 - o + 