data_Ca(Cu2As)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   30.89
_cell_angle_beta   30.89
_cell_angle_gamma   30.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Cu2As)2
_chemical_formula_sum   'Ca1 Cu4 As2'
_cell_volume   107.63
_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  Ca2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.42  1.0
  Cu  Cu4  1  0.0  0.0  0.62  1.0
  Cu  Cu5  1  0.0  0.0  0.88  1.0
  Cu  Cu6  1  0.0  0.0  0.17  1.0
  As  As0  1  0.0  0.0  0.43  1.0
  As  As1  1  0.0  0.0  0.61  1.0

data_Ca(Cu2As)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   4.11
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   107.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca(Cu2As)2
_chemical_formula_sum   'Ca2 Cu8 As4'
_cell_volume   215.25
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.12  1.0
  Cu  Cu2  2  0.0  0.0  0.38  1.0
  Cu  Cu3  2  0.0  0.0  0.58  1.0
  Cu  Cu4  2  0.0  0.0  0.83  1.0
  As  As5  2  0.0  0.0  0.39  1.0
  As  As6  2  0.0  0.0  0.57  1.0

Ca Cu Cu Cu Cu As As