data_CaHN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.79
_cell_angle_alpha   124.31
_cell_angle_beta   124.31
_cell_angle_gamma   82.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHN
_chemical_formula_sum   'Ca1 H1 N1'
_cell_volume   35.8
_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  0.39  1.0
  H  H1  1  0.0  0.0  0.06  1.0
  N  N2  1  0.0  0.0  0.09  1.0

data_CaHN
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   131.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHN
_chemical_formula_sum   'Ca2 H2 N2'
_cell_volume   71.61
_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  0.11  0.5  0.61  1.0
  H  H1  2  0.44  0.5  0.94  1.0
  N  N2  2  0.41  0.5  0.91  1.0

Ca H N
Ca H N 0 2 o o o 0 1 o o o 1 2 o o o 