data_Cr2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   131.99
_cell_angle_beta   131.99
_cell_angle_gamma   70.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeAs
_chemical_formula_sum   'Cr2 Fe1 As1'
_cell_volume   48.36
_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  0.0  0.0  1.0
  Cr  Cr2  1  0.82  0.0  0.83  1.0
  Fe  Fe3  1  0.0  0.0  0.66  1.0
  As  As0  1  0.0  0.82  0.83  1.0

data_Cr2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   4.47
_cell_angle_alpha   114.01
_cell_angle_beta   114.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeAs
_chemical_formula_sum   'Cr2 Fe1 As1'
_cell_volume   48.36
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.17  0.0  0.99  1.0
  Fe  Fe2  1  0.34  0.0  0.34  1.0
  As  As3  1  0.99  0.82  0.99  1.0

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