data_CaZrNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.71
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   101.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNb2
_chemical_formula_sum   'Ca1 Zr1 Nb2'
_cell_volume   92.82
_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  0.71  0.0  0.9  1.0
  Zr  Zr3  1  0.89  0.36  0.84  1.0
  Nb  Nb1  1  0.88  0.36  0.31  1.0
  Nb  Nb2  1  0.14  0.0  0.56  1.0

data_CaZrNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.71
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   101.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNb2
_chemical_formula_sum   'Ca1 Zr1 Nb2'
_cell_volume   92.82
_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  0.71  0.0  0.9  1.0
  Zr  Zr1  1  0.89  0.36  0.84  1.0
  Nb  Nb2  1  0.14  0.0  0.56  1.0
  Nb  Nb3  1  0.88  0.36  0.31  1.0

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