data_CaNbSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.72
_cell_angle_alpha   99.06
_cell_angle_beta   99.06
_cell_angle_gamma   31.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSi2
_chemical_formula_sum   'Ca1 Nb1 Si2'
_cell_volume   72.76
_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  0.98  0.0  0.75  1.0
  Nb  Nb1  1  0.35  0.0  0.76  1.0
  Si  Si2  1  0.97  0.0  0.34  1.0
  Si  Si3  1  0.67  0.0  0.14  1.0

data_CaNbSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.72
_cell_length_c   5.43
_cell_angle_alpha   99.06
_cell_angle_beta   105.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbSi2
_chemical_formula_sum   'Ca1 Nb1 Si2'
_cell_volume   72.76
_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  0.75  0.98  1.0
  Nb  Nb1  1  0.0  0.76  0.35  1.0
  Si  Si2  1  0.0  0.14  0.67  1.0
  Si  Si3  1  0.0  0.34  0.97  1.0

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