data_CrIn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   146.72
_cell_angle_beta   129.01
_cell_angle_gamma   62.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIn2Si
_chemical_formula_sum   'Cr1 In2 Si1'
_cell_volume   74.3
_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  0.61  0.0  0.67  1.0
  In  In1  1  0.0  0.0  0.23  1.0
  In  In2  1  0.0  0.41  0.3  1.0
  Si  Si3  1  0.0  0.0  0.39  1.0

data_CrIn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.82
_cell_length_c   5.6
_cell_angle_alpha   115.49
_cell_angle_beta   106.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIn2Si
_chemical_formula_sum   'Cr1 In2 Si1'
_cell_volume   74.3
_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  0.93  0.33  0.93  1.0
  In  In1  1  0.7  0.12  0.12  1.0
  In  In2  1  0.77  0.77  0.77  1.0
  Si  Si3  1  0.61  0.61  0.61  1.0

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