data_MnSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   6.53
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiN2
_chemical_formula_sum   'Mn4 Si4 N8'
_cell_volume   178.06
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.09  0.72  0.01  1.0
  Mn  Mn1  1  0.23  0.81  0.57  1.0
  Mn  Mn2  1  0.89  0.46  0.57  1.0
  Mn  Mn3  1  0.43  0.07  0.01  1.0
  Si  Si4  1  0.36  0.82  0.03  1.0
  Si  Si5  1  0.3  0.08  0.6  1.0
  Si  Si6  1  0.96  0.71  0.6  1.0
  Si  Si7  1  0.02  0.45  0.03  1.0
  N  N8  1  0.92  0.66  0.78  1.0
  N  N9  1  0.4  0.87  0.34  1.0
  N  N10  1  0.07  0.93  0.34  1.0
  N  N11  1  0.26  0.6  0.78  1.0
  N  N12  1  0.27  0.49  0.14  1.0
  N  N13  1  0.6  0.3  0.14  1.0
  N  N14  1  0.72  0.23  0.71  1.0
  N  N15  1  0.06  0.04  0.71  1.0

data_MnSiN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.32
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiN2
_chemical_formula_sum   'Mn4 Si4 N8'
_cell_volume   178.06
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.01  0.09  0.72  1.0
  Mn  Mn1  1  0.01  0.43  0.07  1.0
  Mn  Mn2  1  0.57  0.23  0.81  1.0
  Mn  Mn3  1  0.57  0.89  0.46  1.0
  Si  Si4  1  0.03  0.02  0.45  1.0
  Si  Si5  1  0.03  0.36  0.82  1.0
  Si  Si6  1  0.6  0.3  0.08  1.0
  Si  Si7  1  0.6  0.96  0.71  1.0
  N  N8  1  0.14  0.27  0.49  1.0
  N  N9  1  0.14  0.6  0.3  1.0
  N  N10  1  0.34  0.07  0.93  1.0
  N  N11  1  0.34  0.4  0.87  1.0
  N  N12  1  0.71  0.06  0.04  1.0
  N  N13  1  0.71  0.72  0.23  1.0
  N  N14  1  0.78  0.26  0.6  1.0
  N  N15  1  0.78  0.92  0.66  1.0

Mn Mn Mn Mn Si Si Si Si N N N N N N N N