data_CaIn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   5.15
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   97.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Si
_chemical_formula_sum   'Ca1 In2 Si1'
_cell_volume   100.48
_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  0.43  0.0  0.74  1.0
  In  In1  1  0.07  0.57  0.22  1.0
  In  In2  1  0.8  0.57  0.26  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CaIn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.15
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   97.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Si
_chemical_formula_sum   'Ca1 In2 Si1'
_cell_volume   100.48
_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  0.43  0.0  0.74  1.0
  In  In1  1  0.07  0.57  0.22  1.0
  In  In2  1  0.8  0.57  0.26  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Ca In In Si
Ca In In Si 0 3 o o + 0 3 + o + 1 2 - o o 1 3 o + o 2 3 + + o 