data_CaCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   132.03
_cell_angle_beta   122.76
_cell_angle_gamma   77.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Si
_chemical_formula_sum   'Ca1 Cu2 Si1'
_cell_volume   69.36
_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  0.97  0.0  1.0  1.0
  Cu  Cu1  1  0.0  0.0  0.41  1.0
  Cu  Cu2  1  0.0  0.33  0.63  1.0
  Si  Si3  1  0.0  0.0  0.07  1.0

data_CaCu2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.65
_cell_length_c   4.86
_cell_angle_alpha   118.62
_cell_angle_beta   113.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Si
_chemical_formula_sum   'Ca1 Cu2 Si1'
_cell_volume   69.36
_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  1.0  0.02  1.0
  Si  Si1  1  0.0  0.07  0.07  1.0
  Cu  Cu2  1  0.0  0.41  0.41  1.0
  Cu  Cu3  1  0.67  0.3  0.3  1.0

Ca Cu Cu Si
Ca Cu Cu Si 0 3 + o + 1 2 o o o 