data_Cr2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2SeBr
_chemical_formula_sum   'Cr2 Se1 Br1'
_cell_volume   68.95
_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
  Cr  Cr1  1  0.0  0.0  0.24  1.0
  Cr  Cr2  1  0.51  0.51  0.81  1.0
  Se  Se3  1  0.0  0.0  0.01  1.0
  Br  Br0  1  0.51  0.51  0.21  1.0

data_Cr2SeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2SeBr
_chemical_formula_sum   'Cr4 Se2 Br2'
_cell_volume   137.89
_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
  Cr  Cr0  2  0.0  0.0  0.24  1.0
  Cr  Cr1  2  0.01  0.5  0.81  1.0
  Se  Se2  2  0.0  0.0  0.01  1.0
  Br  Br3  2  0.01  0.5  0.21  1.0

Cr Cr Se Br
Cr Cr Se Br 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 o o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 + o o 1 1 o + o 1 3 o o + 2 3 o - o 2 3 - o o 2 3 - - o 