data_FeCoMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.67
_cell_angle_alpha   99.77
_cell_angle_beta   99.77
_cell_angle_gamma   33.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCoMo2
_chemical_formula_sum   'Fe1 Co1 Mo2'
_cell_volume   54.05
_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
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.97  0.0  0.3  1.0
  Mo  Mo2  1  0.53  0.0  0.43  1.0
  Mo  Mo3  1  0.41  0.0  0.16  1.0

data_FeCoMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.59
_cell_length_c   4.67
_cell_angle_alpha   99.77
_cell_angle_beta   90.0
_cell_angle_gamma   106.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCoMo2
_chemical_formula_sum   'Fe1 Co1 Mo2'
_cell_volume   54.05
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.03  0.7  1.0
  Mo  Mo2  1  0.0  0.47  0.57  1.0
  Mo  Mo3  1  0.0  0.59  0.84  1.0

Fe Co Mo Mo
Fe Co Mo Mo 0 1 - o o 2 3 o o o 