data_CaCu2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Sn
_chemical_formula_sum   'Ca1 Cu2 Sn1'
_cell_volume   77.74
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.24  0.93  1.0
  Cu  Cu2  1  0.24  0.0  0.93  1.0
  Sn  Sn3  1  0.24  0.24  0.0  1.0

data_CaCu2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   3.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCu2Sn
_chemical_formula_sum   'Ca2 Cu4 Sn2'
_cell_volume   155.49
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.12  0.12  0.93  1.0
  Sn  Sn2  2  0.24  0.0  0.0  1.0

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