data_TiBrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.94
_cell_length_c   28.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBrN
_chemical_formula_sum   'Ti2 Br2 N2'
_cell_volume   384.65
_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
  Ti  Ti0  1  0.32  0.63  0.18  1.0
  Ti  Ti1  1  0.82  0.13  0.13  1.0
  Br  Br2  1  0.82  0.63  0.25  1.0
  Br  Br3  1  0.32  0.13  0.06  1.0
  N  N4  1  0.32  0.13  0.17  1.0
  N  N5  1  0.82  0.63  0.14  1.0

Ti Ti Br Br N N 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o + o 0 2 o o o 0 2 - o o 1 4 o o o 1 4 + o o 1 5 o - o 1 5 o o o 1 3 + o o 1 3 o o o 2 5 o o o 3 4 o o o 
data_TiBrN
_symmetry_space_group_name_H-M   Pmmn
_cell_length_a   3.37
_cell_length_b   3.94
_cell_length_c   28.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   59
_chemical_formula_structural   TiBrN
_chemical_formula_sum   'Ti2 Br2 N2'
_cell_volume   384.65
_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'
  5  '-x+1/2, -y+1/2, -z'
  6  'x+1/2, y+1/2, -z'
  7  '-x, y, z'
  8  '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
  Ti  Ti0  2  0.0  0.5  0.03  1.0
  Br  Br1  2  0.0  0.0  0.91  1.0
  N  N2  2  0.0  0.0  0.01  1.0
