data_Fe2CuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   2.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuAs
_chemical_formula_sum   'Fe2 Cu1 As1'
_cell_volume   51.35
_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
  Fe  Fe2  1  0.27  0.85  0.36  1.0
  Fe  Fe3  1  0.27  0.15  0.36  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.55  0.0  0.0  1.0

data_Fe2CuAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   110.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuAs
_chemical_formula_sum   'Fe2 Cu1 As1'
_cell_volume   51.35
_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
  Fe  Fe0  1  0.36  0.27  0.15  1.0
  Fe  Fe1  1  0.36  0.27  0.85  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.55  0.0  1.0

Fe Fe Cu As