data_ZrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2
_chemical_formula_sum   'Zr2 Mo4'
_cell_volume   114.78
_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  0.0  0.32  1.0
  Zr  Zr5  1  0.0  0.0  0.77  1.0
  Mo  Mo0  1  0.0  0.5  0.78  1.0
  Mo  Mo1  1  0.0  0.5  0.86  1.0
  Mo  Mo2  1  0.16  0.25  0.24  1.0
  Mo  Mo3  1  0.16  0.25  0.31  1.0

data_ZrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMo2
_chemical_formula_sum   'Zr2 Mo4'
_cell_volume   114.78
_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  0.32  1.0
  Zr  Zr1  1  0.0  0.0  0.77  1.0
  Mo  Mo2  1  0.0  0.5  0.78  1.0
  Mo  Mo3  1  0.0  0.5  0.86  1.0
  Mo  Mo4  1  0.16  0.25  0.24  1.0
  Mo  Mo5  1  0.16  0.25  0.31  1.0

Zr Zr Mo Mo Mo Mo
Zr Zr Mo Mo Mo Mo 0 5 o o o 0 4 o o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 o - o 2 3 o o o 4 5 o o o 