data_Cr2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   136.28
_cell_angle_beta   136.28
_cell_angle_gamma   63.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeAs
_chemical_formula_sum   'Cr2 Fe1 As1'
_cell_volume   46.86
_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  0.72  0.97  1.0
  Cr  Cr2  1  0.72  0.0  0.97  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.94  1.0

data_Cr2FeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   121.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2FeAs
_chemical_formula_sum   'Cr4 Fe2 As2'
_cell_volume   93.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.39  0.36  0.76  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.06  0.0  0.06  1.0

Cr Cr Fe As