data_CaNbSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.63
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSi2
_chemical_formula_sum   'Ca1 Nb1 Si2'
_cell_volume   75.29
_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  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.25  1.0
  Si  Si2  1  0.6  0.81  0.49  1.0
  Si  Si3  1  0.6  0.81  0.01  1.0

data_CaNbSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.63
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSi2
_chemical_formula_sum   'Ca1 Nb1 Si2'
_cell_volume   75.29
_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  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.25  1.0
  Si  Si2  1  0.6  0.81  0.01  1.0
  Si  Si3  1  0.6  0.81  0.49  1.0

Ca Nb Si Si
Ca Nb Si Si 0 3 - - o 0 1 o o o 1 2 o - o 1 2 - - o 