data_ZrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   7.13
_cell_angle_alpha   149.94
_cell_angle_beta   149.94
_cell_angle_gamma   43.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2
_chemical_formula_sum   'Zr2 Co4'
_cell_volume   90.81
_cell_formula_units_Z   2
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  Zr4  1  0.0  0.85  0.32  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.85  0.0  0.23  1.0
  Co  Co1  1  0.85  0.0  0.41  1.0
  Co  Co2  1  0.0  0.0  0.55  1.0
  Co  Co3  1  0.0  0.0  0.73  1.0

data_ZrCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   7.13
_cell_angle_alpha   105.03
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2
_chemical_formula_sum   'Zr2 Co4'
_cell_volume   90.81
_cell_formula_units_Z   2
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  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.53  0.85  0.53  1.0
  Co  Co2  1  0.27  0.0  0.27  1.0
  Co  Co3  1  0.45  0.0  0.45  1.0
  Co  Co4  1  0.59  0.0  0.44  1.0
  Co  Co5  1  0.77  0.0  0.62  1.0

Zr Zr Co Co Co Co
Zr Zr Co Co Co Co 0 2 - + o 0 4 o + o 0 3 - + o 1 5 o o - 3 4 + o o 3 5 + o o 4 5 o o o 