data_Cu2SbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.5
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   98.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SbAs
_chemical_formula_sum   'Cu2 Sb1 As1'
_cell_volume   70.46
_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
  Cu  Cu1  1  0.63  0.75  0.3  1.0
  Cu  Cu2  1  0.43  0.75  0.28  1.0
  Sb  Sb3  1  0.03  0.0  0.29  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Cu2SbAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.5
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   98.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SbAs
_chemical_formula_sum   'Cu2 Sb1 As1'
_cell_volume   70.46
_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
  Cu  Cu0  1  0.43  0.75  0.28  1.0
  Cu  Cu1  1  0.63  0.75  0.3  1.0
  Sb  Sb2  1  0.03  0.0  0.29  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Cu Cu Sb As
Cu Cu Sb As 0 1 o o o 0 2 + + o 1 2 o + o 1 3 o + o 2 3 o o o 