data_CaCo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   5.62
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2Cl
_chemical_formula_sum   'Ca1 Co2 Cl1'
_cell_volume   77.98
_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  0.7  0.0  0.03  1.0
  Co  Co2  1  0.85  0.81  0.29  1.0
  Co  Co3  1  0.55  0.81  0.77  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaCo2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.06
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2Cl
_chemical_formula_sum   'Ca1 Co2 Cl1'
_cell_volume   77.98
_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  0.3  0.97  0.0  1.0
  Co  Co1  1  0.15  0.71  0.19  1.0
  Co  Co2  1  0.45  0.23  0.19  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca Co Co Cl