data_Cr2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.3
_cell_angle_alpha   104.82
_cell_angle_beta   104.82
_cell_angle_gamma   37.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeSe
_chemical_formula_sum   'Cr2 Fe1 Se1'
_cell_volume   49.12
_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  0.04  0.0  0.26  1.0
  Cr  Cr1  1  0.17  0.0  0.8  1.0
  Fe  Fe2  1  0.53  0.0  0.3  1.0
  Se  Se3  1  0.07  0.0  0.84  1.0

data_Cr2FeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.3
_cell_length_c   4.42
_cell_angle_alpha   104.82
_cell_angle_beta   108.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeSe
_chemical_formula_sum   'Cr2 Fe1 Se1'
_cell_volume   49.12
_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  0.0  0.26  0.04  1.0
  Cr  Cr1  1  0.0  0.8  0.17  1.0
  Fe  Fe2  1  0.0  0.3  0.53  1.0
  Se  Se3  1  0.0  0.84  0.07  1.0

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