data_FeCu2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   133.39
_cell_angle_beta   131.32
_cell_angle_gamma   69.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2As
_chemical_formula_sum   'Fe1 Cu2 As1'
_cell_volume   51.15
_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  Fe3  1  0.0  0.0  0.79  1.0
  Cu  Cu1  1  0.0  0.0  0.48  1.0
  Cu  Cu2  1  0.81  0.0  0.88  1.0
  As  As0  1  0.0  0.88  0.86  1.0

data_FeCu2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.77
_cell_length_c   4.57
_cell_angle_alpha   114.34
_cell_angle_beta   113.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2As
_chemical_formula_sum   'Fe1 Cu2 As1'
_cell_volume   51.15
_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  0.21  0.21  0.21  1.0
  Cu  Cu1  1  0.52  0.52  0.52  1.0
  Cu  Cu2  1  0.93  0.12  0.93  1.0
  As  As3  1  0.14  0.02  0.02  1.0

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