data_Cr2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.72
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeSe
_chemical_formula_sum   'Cr2 Fe1 Se1'
_cell_volume   49.28
_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
  Cr  Cr0  1  0.39  0.86  0.67  1.0
  Cr  Cr1  1  0.39  0.86  0.09  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.38  1.0

data_Cr2FeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.72
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeSe
_chemical_formula_sum   'Cr2 Fe1 Se1'
_cell_volume   49.28
_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
  Cr  Cr0  1  0.39  0.86  0.09  1.0
  Cr  Cr1  1  0.39  0.86  0.67  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.38  1.0

Cr Cr Fe Se
Cr Cr Fe Se 0 3 o + o 0 3 + + o 0 2 o + + 0 1 o o + 1 2 o + o 1 3 o + o 2 3 o o o 