data_CaNiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiN
_chemical_formula_sum   'Ca2 Ni2 N2'
_cell_volume   89.15
_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  0.78  0.78  0.77  1.0
  Ca  Ca1  1  0.78  0.78  0.3  1.0
  Ni  Ni2  1  0.0  0.0  0.53  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  N  N4  1  0.0  0.78  0.0  1.0
  N  N5  1  0.78  0.0  0.53  1.0

data_CaNiN
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiN
_chemical_formula_sum   'Ca2 Ni2 N2'
_cell_volume   89.15
_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  0.78  0.78  0.3  1.0
  Ca  Ca1  1  0.78  0.78  0.77  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.53  1.0
  N  N4  1  0.0  0.78  0.0  1.0
  N  N5  1  0.78  0.0  0.53  1.0

Ca Ca Ni Ni N N
Ca Ca Ni Ni N N 0 2 + + o 0 5 o + o 0 3 + + + 0 4 + o + 1 4 + o o 1 2 + + o 1 5 o + o 2 5 - o o 3 4 o - o 