data_CrBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   6.95
_cell_angle_alpha   99.11
_cell_angle_beta   99.11
_cell_angle_gamma   46.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi2Br
_chemical_formula_sum   'Cr1 Bi2 Br1'
_cell_volume   119.49
_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  Cr3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.49  0.0  0.65  1.0
  Bi  Bi1  1  0.31  0.0  0.19  1.0
  Br  Br2  1  0.9  0.0  0.42  1.0

data_CrBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   4.9
_cell_length_c   6.95
_cell_angle_alpha   99.11
_cell_angle_beta   90.0
_cell_angle_gamma   113.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi2Br
_chemical_formula_sum   'Cr1 Bi2 Br1'
_cell_volume   119.49
_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
  Bi  Bi1  1  0.0  0.51  0.35  1.0
  Bi  Bi2  1  0.0  0.69  0.81  1.0
  Br  Br3  1  0.0  0.1  0.58  1.0

Cr Bi Bi Br
Cr Bi Bi Br 0 2 o o o 0 1 - o - 0 3 - o o 1 2 o o o 1 3 - o o 1 3 o o o 2 3 o o o 2 3 - o o 