data_MnFeCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.31
_cell_angle_alpha   99.0
_cell_angle_beta   99.0
_cell_angle_gamma   33.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeCo2
_chemical_formula_sum   'Mn1 Fe1 Co2'
_cell_volume   42.33
_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
  Mn  Mn3  1  0.94  0.0  0.03  1.0
  Fe  Fe2  1  0.73  0.0  0.14  1.0
  Co  Co0  1  0.0  0.0  0.02  1.0
  Co  Co1  1  0.51  0.0  0.18  1.0

data_MnFeCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.44
_cell_length_b   4.26
_cell_length_c   4.31
_cell_angle_alpha   99.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeCo2
_chemical_formula_sum   'Mn1 Fe1 Co2'
_cell_volume   42.33
_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
  Mn  Mn0  1  0.0  0.06  0.97  1.0
  Fe  Fe1  1  0.0  0.27  0.86  1.0
  Co  Co2  1  0.0  0.49  0.82  1.0
  Co  Co3  1  0.0  1.0  0.98  1.0

Mn Fe Co Co
Mn Fe Co Co 0 2 + o o 0 1 o o o 1 3 o o o 