data_FeCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   36.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuAs2
_chemical_formula_sum   'Fe1 Cu1 As2'
_cell_volume   58.47
_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  0.3  1.0
  Cu  Cu2  1  1.0  0.0  0.71  1.0
  As  As0  1  1.0  0.0  0.23  1.0
  As  As1  1  0.0  0.0  0.01  1.0

data_FeCuAs2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.11
_cell_length_b   4.0
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   108.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FeCuAs2
_chemical_formula_sum   'Fe1 Cu1 As2'
_cell_volume   58.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.7  0.0  0.7  1.0
  Cu  Cu1  1  0.29  0.0  0.29  1.0
  As  As2  1  0.77  0.0  0.77  1.0
  As  As3  1  0.99  0.0  0.99  1.0

Fe Cu As As