data_ZrZn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   142.65
_cell_angle_beta   127.34
_cell_angle_gamma   66.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn2Mo
_chemical_formula_sum   'Zr1 Zn2 Mo1'
_cell_volume   67.27
_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  0.37  1.0
  Zn  Zn1  1  0.0  0.0  0.08  1.0
  Zn  Zn2  1  0.67  0.0  0.02  1.0
  Mo  Mo0  1  0.0  0.31  0.25  1.0

data_ZrZn2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.62
_cell_length_c   5.21
_cell_angle_alpha   116.33
_cell_angle_beta   108.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn2Mo
_chemical_formula_sum   'Zr1 Zn2 Mo1'
_cell_volume   67.27
_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  Zr0  1  0.63  0.63  0.63  1.0
  Zn  Zn1  1  0.65  0.98  0.65  1.0
  Zn  Zn2  1  0.92  0.92  0.92  1.0
  Mo  Mo3  1  0.75  0.06  0.06  1.0

Zr Zn Zn Mo
Zr Zn Zn Mo 0 2 - o o 0 1 o o o 1 3 o o o 1 2 - o o 