data_ZnCoMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   131.96
_cell_angle_beta   131.96
_cell_angle_gamma   70.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCoMo2
_chemical_formula_sum   'Zn1 Co1 Mo2'
_cell_volume   55.86
_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  0.0  0.91  0.92  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.91  0.0  0.92  1.0
  Mo  Mo2  1  0.0  0.0  0.83  1.0

data_ZnCoMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   4.69
_cell_angle_alpha   114.02
_cell_angle_beta   114.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCoMo2
_chemical_formula_sum   'Zn1 Co1 Mo2'
_cell_volume   55.86
_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  0.01  0.92  0.01  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.83  0.83  0.83  1.0
  Mo  Mo3  1  0.92  0.01  0.01  1.0

Zn Co Mo Mo
Zn Co Mo Mo 0 1 o + + 0 3 o + o 1 2 - o - 1 3 o o - 2 3 + o o 