data_CrFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   133.58
_cell_angle_beta   133.58
_cell_angle_gamma   67.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2As
_chemical_formula_sum   'Cr1 Fe2 As1'
_cell_volume   46.85
_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
  Fe  Fe2  1  0.77  0.0  0.87  1.0
  Fe  Fe3  1  0.0  0.0  0.73  1.0
  As  As0  1  0.0  0.77  0.87  1.0

data_CrFe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   4.49
_cell_angle_alpha   113.21
_cell_angle_beta   113.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2As
_chemical_formula_sum   'Cr1 Fe2 As1'
_cell_volume   46.85
_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
  Fe  Fe1  1  0.13  0.0  0.91  1.0
  Fe  Fe2  1  0.27  0.0  0.27  1.0
  As  As3  1  0.91  0.77  0.91  1.0

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