data_Sr2CuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   147.86
_cell_angle_beta   147.86
_cell_angle_gamma   46.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuN2
_chemical_formula_sum   'Sr2 Cu1 N2'
_cell_volume   93.45
_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
  Sr  Sr0  1  0.0  0.0  0.31  1.0
  Sr  Sr1  1  0.0  0.0  0.43  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  N  N3  1  0.0  0.0  0.81  1.0
  N  N4  1  0.0  0.0  0.92  1.0

data_Sr2CuN2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   113.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2CuN2
_chemical_formula_sum   'Sr4 Cu2 N4'
_cell_volume   186.9
_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
  Sr  Sr0  2  0.31  0.0  0.31  1.0
  Sr  Sr1  2  0.43  0.0  0.43  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  N  N3  2  0.31  0.5  0.81  1.0
  N  N4  2  0.42  0.5  0.92  1.0

Sr Sr Cu N N
Sr Sr Cu N N 0 1 o o o 2 4 o o - 3 4 o o o 