data_Cr2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   5.67
_cell_angle_alpha   114.07
_cell_angle_beta   114.07
_cell_angle_gamma   29.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeS4
_chemical_formula_sum   'Cr2 Fe1 S4'
_cell_volume   97.71
_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  0.18  0.0  0.5  1.0
  Cr  Cr1  1  0.36  0.0  0.64  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  S  S3  1  0.27  0.0  0.03  1.0
  S  S4  1  0.27  0.0  0.11  1.0
  S  S5  1  0.32  0.0  0.88  1.0
  S  S6  1  0.22  0.0  0.26  1.0

data_Cr2FeS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.67
_cell_length_c   6.17
_cell_angle_alpha   114.07
_cell_angle_beta   104.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeS4
_chemical_formula_sum   'Cr2 Fe1 S4'
_cell_volume   97.71
_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  0.5  0.18  1.0
  Cr  Cr1  1  0.0  0.64  0.36  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  S  S3  1  0.0  0.03  0.27  1.0
  S  S4  1  0.0  0.11  0.27  1.0
  S  S5  1  0.0  0.26  0.22  1.0
  S  S6  1  0.0  0.88  0.32  1.0

Cr Cr Fe S S S S