data_Ca2InSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   6.87
_cell_angle_alpha   100.09
_cell_angle_beta   100.09
_cell_angle_gamma   42.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InSi
_chemical_formula_sum   'Ca2 In1 Si1'
_cell_volume   113.65
_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  0.45  0.0  0.24  1.0
  Ca  Ca1  1  0.6  0.0  0.5  1.0
  In  In2  1  0.02  0.0  0.37  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Ca2InSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.01
_cell_length_c   6.87
_cell_angle_alpha   100.09
_cell_angle_beta   90.0
_cell_angle_gamma   111.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InSi
_chemical_formula_sum   'Ca2 In1 Si1'
_cell_volume   113.65
_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  0.4  0.5  1.0
  Ca  Ca1  1  0.0  0.55  0.76  1.0
  In  In2  1  0.0  0.98  0.63  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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