data_CaCu2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   5.55
_cell_angle_alpha   110.37
_cell_angle_beta   110.37
_cell_angle_gamma   55.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2As
_chemical_formula_sum   'Ca1 Cu2 As1'
_cell_volume   76.15
_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
  Ca  Ca1  1  0.11  0.0  0.24  1.0
  Cu  Cu2  1  0.37  0.0  0.37  1.0
  Cu  Cu3  1  0.25  0.0  0.96  1.0
  As  As0  1  0.69  0.0  0.18  1.0

data_CaCu2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.26
_cell_length_c   5.55
_cell_angle_alpha   110.37
_cell_angle_beta   90.0
_cell_angle_gamma   117.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2As
_chemical_formula_sum   'Ca1 Cu2 As1'
_cell_volume   76.15
_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
  Ca  Ca0  1  0.0  0.89  0.76  1.0
  Cu  Cu1  1  0.0  0.63  0.63  1.0
  Cu  Cu2  1  0.0  0.75  0.04  1.0
  As  As3  1  0.0  0.31  0.82  1.0

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