data_CrSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   153.66
_cell_angle_beta   137.94
_cell_angle_gamma   50.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2Br
_chemical_formula_sum   'Cr1 Si2 Br1'
_cell_volume   66.6
_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
  Si  Si2  1  0.0  0.18  0.3  1.0
  Si  Si3  1  0.39  0.0  0.21  1.0
  Br  Br0  1  0.0  0.0  0.51  1.0

data_CrSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.37
_cell_length_c   6.08
_cell_angle_alpha   111.03
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2Br
_chemical_formula_sum   'Cr1 Si2 Br1'
_cell_volume   66.6
_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
  Si  Si1  1  0.0  0.21  0.82  1.0
  Si  Si2  1  0.82  0.12  0.12  1.0
  Br  Br3  1  0.0  0.51  0.51  1.0

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