data_CrSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   151.69
_cell_angle_beta   139.72
_cell_angle_gamma   49.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSb2Br
_chemical_formula_sum   'Cr1 Sb2 Br1'
_cell_volume   100.79
_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  0.0  1.0
  Sb  Sb2  1  0.0  0.38  0.76  1.0
  Sb  Sb3  1  0.69  0.0  0.51  1.0
  Br  Br0  1  0.0  0.0  0.26  1.0

data_CrSb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.76
_cell_length_c   6.91
_cell_angle_alpha   110.14
_cell_angle_beta   104.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSb2Br
_chemical_formula_sum   'Cr1 Sb2 Br1'
_cell_volume   100.79
_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  Cr0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.18  0.49  0.18  1.0
  Sb  Sb2  1  0.24  0.62  0.62  1.0
  Br  Br3  1  0.74  0.74  0.74  1.0

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