data_FeCoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   5.52
_cell_angle_alpha   103.94
_cell_angle_beta   103.94
_cell_angle_gamma   49.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCoSe2
_chemical_formula_sum   'Fe1 Co1 Se2'
_cell_volume   57.58
_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  0.67  0.0  0.66  1.0
  Se  Se2  1  0.62  0.0  0.01  1.0
  Se  Se3  1  0.73  0.0  0.32  1.0

data_FeCoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.76
_cell_length_c   5.52
_cell_angle_alpha   103.94
_cell_angle_beta   90.0
_cell_angle_gamma   114.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCoSe2
_chemical_formula_sum   'Fe1 Co1 Se2'
_cell_volume   57.58
_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  0.33  0.34  1.0
  Se  Se2  1  0.0  0.27  0.68  1.0
  Se  Se3  1  0.0  0.38  0.99  1.0

Fe Co Se Se
Fe Co Se Se 0 2 - o o 0 1 - o - 1 2 o o + 1 3 o o o 2 3 o o o 