data_[Ca1Ni1H2Cl2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5208]
_cell_length_b [3.5208]
_cell_length_c [10.4524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaNiH2(ClO)2]
_chemical_formula_sum '[Ca1 Ni1 H2 Cl2 O2]'
_cell_volume [112.2079]
_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  0.0000  0.0000  0.5039  1
  Ni  Ni1  1  0.3333  0.6667  0.0041  1
  H  H2  1  0.6667  0.3333  0.1707  1
  H  H3  1  0.6667  0.3333  0.6911  1
  Cl  Cl4  1  0.0000  0.0000  0.8653  1
  Cl  Cl5  1  0.3333  0.6667  0.3311  1
  O  O6  1  0.6667  0.3333  0.0769  1
  O  O7  1  0.6667  0.3333  0.5977  1
]