data_CoCu2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu2As
_chemical_formula_sum   'Co1 Cu2 As1'
_cell_volume   50.39
_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
  Co  Co1  1  0.0  0.0  0.91  1.0
  Cu  Cu2  1  0.54  0.54  0.04  1.0
  Cu  Cu3  1  0.0  0.0  0.22  1.0
  As  As0  1  0.54  0.54  0.8  1.0

data_CoCu2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoCu2As
_chemical_formula_sum   'Co2 Cu4 As2'
_cell_volume   100.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Co  Co0  2  0.0  0.0  0.91  1.0
  Cu  Cu1  2  0.0  0.0  0.22  1.0
  Cu  Cu2  2  0.04  0.5  0.04  1.0
  As  As3  2  0.04  0.5  0.8  1.0

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