data_Cr2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   138.15
_cell_angle_beta   134.72
_cell_angle_gamma   63.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeAs
_chemical_formula_sum   'Cr2 Fe1 As1'
_cell_volume   47.04
_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  Cr1  1  0.0  0.79  0.98  1.0
  Cr  Cr2  1  0.66  0.0  0.98  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.96  1.0

data_Cr2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.58
_cell_length_c   4.65
_cell_angle_alpha   112.64
_cell_angle_beta   110.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeAs
_chemical_formula_sum   'Cr2 Fe1 As1'
_cell_volume   47.04
_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  0.98  0.32  1.0
  Cr  Cr1  1  0.21  0.19  0.19  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.96  0.96  1.0

Cr Cr Fe As