data_YZrNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   135.93
_cell_angle_beta   135.93
_cell_angle_gamma   64.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrNb2
_chemical_formula_sum   'Y1 Zr1 Nb2'
_cell_volume   87.14
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.81  1.0
  Nb  Nb0  1  0.0  0.13  0.4  1.0
  Nb  Nb1  1  0.13  0.0  0.4  1.0

data_YZrNb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   122.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZrNb2
_chemical_formula_sum   'Y2 Zr2 Nb4'
_cell_volume   174.28
_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+1/2, y+1/2, z'
  4  '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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.81  1.0
  Nb  Nb2  4  0.44  0.44  0.28  1.0

Y Zr Nb Nb