data_FeCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   33.63
_cell_angle_beta   33.63
_cell_angle_gamma   33.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo3
_chemical_formula_sum   'Fe2 Co6'
_cell_volume   89.79
_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
  Fe  Fe6  1  0.0  0.0  0.67  1.0
  Fe  Fe7  1  0.0  0.0  0.85  1.0
  Co  Co0  1  0.0  0.0  0.42  1.0
  Co  Co1  1  0.0  0.0  0.98  1.0
  Co  Co2  1  0.0  0.0  0.53  1.0
  Co  Co3  1  0.0  0.0  0.09  1.0
  Co  Co4  1  0.0  0.0  0.22  1.0
  Co  Co5  1  0.0  0.0  0.3  1.0

data_FeCo3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.92
_cell_length_b   3.99
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   109.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   FeCo3
_chemical_formula_sum   'Fe4 Co12'
_cell_volume   179.59
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.0  0.09  1.0
  Co  Co1  4  -0.0  0.0  0.22  1.0
  Co  Co2  4  0.0  0.0  0.33  1.0
  Co  Co3  4  0.0  0.0  0.46  1.0

Fe Fe Co Co Co Co Co Co
Fe Fe Co Co Co Co Co Co 0 4 o o o 1 3 o o o 2 7 o o o 2 4 o o o 3 5 o o + 5 6 o o o 6 7 o o o 