data_ZnCrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCrBr2
_chemical_formula_sum   'Zn1 Cr1 Br2'
_cell_volume   95.57
_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
  Zn  Zn3  1  0.74  0.0  0.4  1.0
  Cr  Cr2  1  0.0  0.0  0.39  1.0
  Br  Br0  1  0.0  0.0  0.63  1.0
  Br  Br1  1  0.74  0.0  0.11  1.0

data_ZnCrBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.51
_cell_length_b   6.04
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnCrBr2
_chemical_formula_sum   'Zn2 Cr2 Br4'
_cell_volume   191.15
_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
  Zn  Zn0  2  0.26  0.0  0.6  1.0
  Cr  Cr1  2  0.0  0.0  0.61  1.0
  Br  Br2  2  0.0  0.0  0.37  1.0
  Br  Br3  2  0.26  0.0  0.89  1.0

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