data_Ce2(CuSn)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   20.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2(CuSn)3
_chemical_formula_sum   'Ce2 Cu3 Sn3'
_cell_volume   838.11
_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
  Ce  Ce0  1  0.0  0.0  0.39  1.0
  Ce  Ce1  1  0.0  0.0  0.56  1.0
  Cu  Cu2  1  0.0  0.0  0.94  1.0
  Cu  Cu3  1  0.0  0.0  0.01  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Sn  Sn5  1  0.0  0.0  0.49  1.0
  Sn  Sn6  1  0.0  0.0  0.47  1.0
  Sn  Sn7  1  0.0  0.0  0.48  1.0

data_Ce2(CuSn)3
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   20.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ce2(CuSn)3
_chemical_formula_sum   'Ce2 Cu3 Sn3'
_cell_volume   838.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Ce  Ce0  1  0.0  0.0  0.39  1.0
  Ce  Ce1  1  0.0  0.0  0.56  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.01  1.0
  Cu  Cu4  1  0.0  0.0  0.94  1.0
  Sn  Sn5  1  0.0  0.0  0.47  1.0
  Sn  Sn6  1  0.0  0.0  0.48  1.0
  Sn  Sn7  1  0.0  0.0  0.49  1.0

Ce Ce Cu Cu Cu Sn Sn Sn
Ce Ce Cu Cu Cu Sn Sn Sn 0 7 o o o 0 6 o o o 1 7 o o o 1 5 o o o 2 4 o o + 3 4 o o o 5 7 o o o 6 7 o o o 