data_NbCoSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoSn2
_chemical_formula_sum   'Nb1 Co1 Sn2'
_cell_volume   72.52
_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  0.0  0.87  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.99  0.0  0.06  1.0
  Sn  Sn3  1  0.99  0.0  0.69  1.0

data_NbCoSn2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.98
_cell_length_b   4.71
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   NbCoSn2
_chemical_formula_sum   'Nb2 Co2 Sn4'
_cell_volume   145.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.13  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.0  0.0  0.31  1.0
  Sn  Sn3  2  0.0  0.0  0.94  1.0

Nb Co Sn Sn
Nb Co Sn Sn 0 1 o o + 0 3 - o o 1 2 - o o 