data_Ca2CoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   94.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoCl
_chemical_formula_sum   'Ca2 Co1 Cl1'
_cell_volume   88.43
_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  0.41  0.71  0.44  1.0
  Ca  Ca1  1  0.47  0.71  0.12  1.0
  Co  Co3  1  0.73  0.0  0.78  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2CoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   94.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoCl
_chemical_formula_sum   'Ca2 Co1 Cl1'
_cell_volume   88.43
_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  0.41  0.71  0.44  1.0
  Ca  Ca1  1  0.47  0.71  0.12  1.0
  Co  Co2  1  0.73  0.0  0.78  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca Ca Co Cl
Ca Ca Co Cl 0 1 o o o 1 3 o + o 1 3 + + o 2 3 + o + 