data_CoMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   55.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoMo2
_chemical_formula_sum   'Co2 Mo4'
_cell_volume   85.85
_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
  Co  Co0  1  0.27  0.38  0.35  1.0
  Co  Co1  1  0.27  0.62  0.12  1.0
  Mo  Mo2  1  0.86  0.98  0.35  1.0
  Mo  Mo3  1  0.68  0.02  0.12  1.0
  Mo  Mo4  1  0.68  0.98  0.35  1.0
  Mo  Mo5  1  0.86  0.02  0.12  1.0

data_CoMo2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.46
_cell_length_b   4.51
_cell_length_c   4.83
_cell_angle_alpha   117.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CoMo2
_chemical_formula_sum   'Co2 Mo4'
_cell_volume   85.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Co  Co0  2  0.38  0.62  0.12  1.0
  Mo  Mo1  2  0.38  0.02  0.11  1.0
  Mo  Mo2  2  0.38  0.02  0.93  1.0

Co Co Mo Mo Mo Mo