data_ZnCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.65
_cell_angle_alpha   99.57
_cell_angle_beta   99.57
_cell_angle_gamma   32.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuMo2
_chemical_formula_sum   'Zn1 Cu1 Mo2'
_cell_volume   59.21
_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
  Zn  Zn3  1  0.31  0.0  0.29  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.84  0.0  0.13  1.0
  Mo  Mo2  1  0.77  0.0  0.45  1.0

data_ZnCuMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.65
_cell_length_c   4.91
_cell_angle_alpha   99.57
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuMo2
_chemical_formula_sum   'Zn1 Cu1 Mo2'
_cell_volume   59.21
_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
  Zn  Zn0  1  0.0  0.29  0.31  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.13  0.84  1.0
  Mo  Mo3  1  0.0  0.45  0.77  1.0

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