data_CoSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.41
_cell_angle_alpha   100.1
_cell_angle_beta   100.1
_cell_angle_gamma   33.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSn2Br
_chemical_formula_sum   'Co1 Sn2 Br1'
_cell_volume   91.02
_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  0.72  0.0  0.31  1.0
  Sn  Sn2  1  0.01  0.0  0.03  1.0
  Sn  Sn3  1  0.92  0.0  0.99  1.0
  Br  Br0  1  0.81  0.0  0.64  1.0

data_CoSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.41
_cell_length_c   5.55
_cell_angle_alpha   100.1
_cell_angle_beta   106.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSn2Br
_chemical_formula_sum   'Co1 Sn2 Br1'
_cell_volume   91.02
_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  0.31  0.72  1.0
  Sn  Sn1  1  0.0  0.03  0.01  1.0
  Sn  Sn2  1  0.0  0.99  0.92  1.0
  Br  Br3  1  0.0  0.64  0.81  1.0

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