data_Ca2Ni2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   117.02
_cell_angle_beta   117.02
_cell_angle_gamma   95.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni2Cl
_chemical_formula_sum   'Ca2 Ni2 Cl1'
_cell_volume   103.11
_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  0.71  0.75  1.0
  Ca  Ca1  1  0.71  0.0  0.75  1.0
  Ni  Ni3  1  0.0  0.0  0.61  1.0
  Ni  Ni4  1  0.0  0.0  0.39  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2Ni2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.0
_cell_length_b   7.67
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   132.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2Ni2Cl
_chemical_formula_sum   'Ca4 Ni4 Cl2'
_cell_volume   206.23
_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  0.11  0.14  0.25  1.0
  Ni  Ni1  2  0.11  0.5  0.61  1.0
  Ni  Ni2  2  0.39  0.0  0.39  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Ca Ca Ni Ni Cl
Ca Ca Ni Ni Cl 0 4 o + + 1 4 + o + 2 3 o o o 