data_NbCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   137.88
_cell_angle_beta   132.02
_cell_angle_gamma   65.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrSi2
_chemical_formula_sum   'Nb1 Cr1 Si2'
_cell_volume   55.69
_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
  Nb  Nb1  1  0.0  0.97  0.98  1.0
  Cr  Cr0  1  0.0  0.0  0.05  1.0
  Si  Si2  1  0.0  0.0  0.12  1.0
  Si  Si3  1  0.74  0.0  0.12  1.0

data_NbCrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.94
_cell_length_c   4.84
_cell_angle_alpha   113.99
_cell_angle_beta   111.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrSi2
_chemical_formula_sum   'Nb1 Cr1 Si2'
_cell_volume   55.69
_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
  Nb  Nb0  1  0.03  0.01  0.01  1.0
  Cr  Cr1  1  0.0  0.05  0.05  1.0
  Si  Si2  1  0.0  0.12  0.38  1.0
  Si  Si3  1  0.0  0.12  0.12  1.0

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