data_Cu2SnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   135.21
_cell_angle_beta   135.21
_cell_angle_gamma   65.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SnB
_chemical_formula_sum   'Cu2 Sn1 B1'
_cell_volume   54.06
_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  0.83  0.0  0.02  1.0
  Cu  Cu2  1  0.0  0.83  0.02  1.0
  Sn  Sn3  1  0.0  0.0  0.04  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cu2SnB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   122.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2SnB
_chemical_formula_sum   'Cu4 Sn2 B2'
_cell_volume   108.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.39  0.41  0.81  1.0
  Sn  Sn1  2  0.46  0.5  0.96  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Cu Cu Sn B
Cu Cu Sn B 0 1 + - o 0 3 + o o 0 2 + o o 1 3 o + o 1 2 o + o 2 3 o o o 