data_Ca(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   145.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(NiO2)2
_chemical_formula_sum   'Ca2 Ni4 O8'
_cell_volume   144.73
_cell_formula_units_Z   2
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  0.54  0.86  0.21  1.0
  Ca  Ca1  1  0.54  0.14  0.4  1.0
  Ni  Ni2  1  0.54  0.64  0.66  1.0
  Ni  Ni3  1  0.54  0.36  0.96  1.0
  Ni  Ni4  1  0.54  0.64  0.15  1.0
  Ni  Ni5  1  0.54  0.36  0.47  1.0
  O  O6  1  0.54  0.27  0.79  1.0
  O  O7  1  0.54  0.73  0.83  1.0
  O  O8  1  0.54  0.73  0.6  1.0
  O  O9  1  0.54  0.27  0.02  1.0
  O  O10  1  0.54  0.39  0.4  1.0
  O  O11  1  0.54  0.61  0.21  1.0
  O  O12  1  0.0  0.0  0.0  1.0
  O  O13  1  0.0  0.0  0.81  1.0

data_Ca(NiO2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.14
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(NiO2)2
_chemical_formula_sum   'Ca2 Ni4 O8'
_cell_volume   144.73
_cell_formula_units_Z   2
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  0.14  0.67  0.21  1.0
  Ca  Ca1  1  0.86  0.4  0.4  1.0
  Ni  Ni2  1  0.36  0.89  0.15  1.0
  Ni  Ni3  1  0.36  0.89  0.66  1.0
  Ni  Ni4  1  0.64  0.18  0.47  1.0
  Ni  Ni5  1  0.64  0.18  0.96  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.0  0.0  0.81  1.0
  O  O8  1  0.27  0.8  0.6  1.0
  O  O9  1  0.27  0.8  0.83  1.0
  O  O10  1  0.39  0.93  0.21  1.0
  O  O11  1  0.61  0.14  0.4  1.0
  O  O12  1  0.73  0.27  0.02  1.0
  O  O13  1  0.73  0.27  0.79  1.0

Ca Ca Ni Ni Ni Ni O O O O O O O O
Ca Ca Ni Ni Ni Ni O O O O O O O O 0 4 o o o 0 11 o o o 1 10 o o o 1 5 o o o 2 8 o o o 2 7 o o o 3 9 o o + 3 6 o o o 3 12 + + + 3 12 o o + 4 11 o o o 4 12 + + o 5 10 o o o 6 13 o o o 7 13 + + o 9 12 o o o 12 13 o o - 