data_Cr2InSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   133.3
_cell_angle_beta   133.3
_cell_angle_gamma   68.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2InSi
_chemical_formula_sum   'Cr2 In1 Si1'
_cell_volume   60.75
_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
  Cr  Cr0  1  0.94  0.0  0.02  1.0
  Cr  Cr1  1  0.0  0.0  0.05  1.0
  In  In2  1  0.0  0.94  0.02  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Cr2InSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.89
_cell_angle_alpha   113.35
_cell_angle_beta   113.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2InSi
_chemical_formula_sum   'Cr2 In1 Si1'
_cell_volume   60.75
_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
  Cr  Cr0  1  0.95  0.0  0.95  1.0
  Cr  Cr1  1  0.98  0.0  0.91  1.0
  In  In2  1  0.91  0.94  0.91  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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