data_Cr2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   3.99
_cell_angle_alpha   114.45
_cell_angle_beta   114.45
_cell_angle_gamma   39.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeAs
_chemical_formula_sum   'Cr2 Fe1 As1'
_cell_volume   48.9
_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  0.94  0.0  0.56  1.0
  Cr  Cr2  1  0.86  0.0  0.71  1.0
  Fe  Fe3  1  0.44  0.0  0.75  1.0
  As  As0  1  0.1  0.0  0.94  1.0

data_Cr2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.99
_cell_length_c   4.62
_cell_angle_alpha   114.45
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2FeAs
_chemical_formula_sum   'Cr2 Fe1 As1'
_cell_volume   48.9
_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  0.56  0.94  1.0
  Cr  Cr1  1  0.0  0.71  0.86  1.0
  Fe  Fe2  1  0.0  0.75  0.44  1.0
  As  As3  1  0.0  0.94  0.1  1.0

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