data_CuSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   147.32
_cell_angle_beta   125.13
_cell_angle_gamma   65.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSn2Br
_chemical_formula_sum   'Cu1 Sn2 Br1'
_cell_volume   98.34
_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
  Cu  Cu1  1  0.0  0.0  0.74  1.0
  Sn  Sn2  1  0.0  0.8  0.61  1.0
  Sn  Sn3  1  0.0  0.0  0.33  1.0
  Br  Br0  1  0.0  0.8  0.69  1.0

data_CuSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.61
_cell_length_c   6.09
_cell_angle_alpha   117.43
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSn2Br
_chemical_formula_sum   'Cu1 Sn2 Br1'
_cell_volume   98.34
_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
  Cu  Cu0  1  0.0  0.74  0.74  1.0
  Sn  Sn1  1  0.0  0.33  0.33  1.0
  Sn  Sn2  1  0.2  0.8  0.8  1.0
  Br  Br3  1  0.2  0.88  0.88  1.0

Cu Sn Sn Br