data_CaCu2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.52
_cell_angle_alpha   114.31
_cell_angle_beta   114.31
_cell_angle_gamma   60.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Sn
_chemical_formula_sum   'Ca1 Cu2 Sn1'
_cell_volume   84.28
_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  0.13  0.0  0.91  1.0
  Cu  Cu2  1  0.96  0.0  0.94  1.0
  Sn  Sn3  1  0.55  0.0  0.43  1.0

data_CaCu2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.49
_cell_angle_alpha   90.71
_cell_angle_beta   113.57
_cell_angle_gamma   119.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Sn
_chemical_formula_sum   'Ca1 Cu2 Sn1'
_cell_volume   84.28
_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  0.02  0.0  0.06  1.0
  Cu  Cu2  1  0.22  0.0  0.09  1.0
  Sn  Sn3  1  0.12  0.0  0.57  1.0

Ca Cu Cu Sn