data_Ca2CoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   6.71
_cell_angle_alpha   118.84
_cell_angle_beta   118.84
_cell_angle_gamma   49.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoN2
_chemical_formula_sum   'Ca4 Co2 N4'
_cell_volume   151.92
_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  0.01  0.0  0.27  1.0
  Ca  Ca1  1  0.22  0.0  0.42  1.0
  Ca  Ca2  1  0.54  0.0  0.29  1.0
  Ca  Ca3  1  0.7  0.0  0.39  1.0
  Co  Co4  1  0.29  0.0  0.7  1.0
  Co  Co5  1  0.94  0.0  0.99  1.0
  N  N6  1  0.39  0.0  0.19  1.0
  N  N7  1  0.85  0.0  0.5  1.0
  N  N8  1  0.77  0.0  0.57  1.0
  N  N9  1  0.47  0.0  0.12  1.0

data_Ca2CoN2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.95
_cell_length_b   5.94
_cell_length_c   6.47
_cell_angle_alpha   65.33
_cell_angle_beta   67.52
_cell_angle_gamma   65.38
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2CoN2
_chemical_formula_sum   'Ca4 Co2 N4'
_cell_volume   151.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.03  0.05  1.0
  Ca  Ca1  2  0.0  0.47  0.93  1.0
  Co  Co2  2  0.0  0.32  0.35  1.0
  N  N3  2  0.0  0.07  0.16  1.0
  N  N4  2  0.0  0.07  0.78  1.0

Ca Ca Ca Ca Co Co N N N N
Ca Ca Ca Ca Co Co N N N N 0 1 o o o 0 5 - o - 1 4 o o o 2 6 o o o 2 3 o o o 3 7 o o o 6 9 o o o 7 8 o o o 