data_CaNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   145.12
_cell_angle_beta   145.12
_cell_angle_gamma   50.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Cl
_chemical_formula_sum   'Ca1 Ni2 Cl1'
_cell_volume   73.28
_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  0.0  0.51  1.0
  Ni  Ni2  1  0.82  0.0  0.76  1.0
  Ni  Ni3  1  0.0  0.82  0.76  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaNi2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   115.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNi2Cl
_chemical_formula_sum   'Ca2 Ni4 Cl2'
_cell_volume   146.56
_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  2  0.01  0.5  0.51  1.0
  Ni  Ni1  4  0.34  0.41  0.93  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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