data_ZrNb2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   138.57
_cell_angle_beta   138.57
_cell_angle_gamma   60.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Co
_chemical_formula_sum   'Zr1 Nb2 Co1'
_cell_volume   69.99
_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
  Zr  Zr3  1  0.0  0.0  0.72  1.0
  Nb  Nb1  1  0.93  0.0  0.36  1.0
  Nb  Nb2  1  0.0  0.93  0.36  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_ZrNb2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   120.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNb2Co
_chemical_formula_sum   'Zr2 Nb4 Co2'
_cell_volume   139.97
_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
  Zr  Zr0  2  0.28  0.0  0.28  1.0
  Nb  Nb1  4  0.11  0.46  0.57  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0

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