data_CoSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSn2Br
_chemical_formula_sum   'Co1 Sn2 Br1'
_cell_volume   92.84
_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
  Co  Co1  1  0.0  0.0  0.18  1.0
  Sn  Sn2  1  0.95  0.0  0.49  1.0
  Sn  Sn3  1  0.0  0.0  0.63  1.0
  Br  Br0  1  0.95  0.0  0.79  1.0

data_CoSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSn2Br
_chemical_formula_sum   'Co1 Sn2 Br1'
_cell_volume   92.84
_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
  Co  Co0  1  0.0  0.0  0.18  1.0
  Sn  Sn1  1  0.0  0.0  0.63  1.0
  Sn  Sn2  1  0.95  0.0  0.49  1.0
  Br  Br3  1  0.95  0.0  0.79  1.0

Co Sn Sn Br
Co Sn Sn Br 0 3 - o - 0 0 o + o 0 0 + o o 0 1 - o o 1 2 + o o 2 3 - o o 