data_Ca5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51
_cell_length_b   8.51
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5As3
_chemical_formula_sum   'Ca10 As6'
_cell_volume   425.13
_cell_formula_units_Z   2
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  Ca6  1  0.25  0.46  0.0  1.0
  Ca  Ca7  1  0.0  0.91  0.0  1.0
  Ca  Ca8  1  0.35  0.0  0.69  1.0
  Ca  Ca9  1  0.83  0.5  0.69  1.0
  Ca  Ca10  1  0.08  0.87  0.69  1.0
  Ca  Ca11  1  0.25  0.46  0.39  1.0
  Ca  Ca12  1  0.0  0.91  0.39  1.0
  Ca  Ca13  1  0.16  0.0  0.08  1.0
  Ca  Ca14  1  0.92  0.87  0.08  1.0
  Ca  Ca15  1  0.17  0.5  0.08  1.0
  As  As0  1  0.59  0.49  0.69  1.0
  As  As1  1  0.32  0.0  0.69  1.0
  As  As2  1  0.34  0.88  0.69  1.0
  As  As3  1  0.66  0.88  0.08  1.0
  As  As4  1  0.19  0.0  0.08  1.0
  As  As5  1  0.41  0.49  0.08  1.0

data_Ca5As3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.78
_cell_length_b   8.51
_cell_length_c   8.51
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5As3
_chemical_formula_sum   'Ca10 As6'
_cell_volume   425.13
_cell_formula_units_Z   2
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  0.25  0.46  1.0
  Ca  Ca1  1  -0.0  0.0  0.91  1.0
  Ca  Ca2  1  0.08  0.16  0.0  1.0
  Ca  Ca3  1  0.08  0.17  0.5  1.0
  Ca  Ca4  1  0.08  0.92  0.87  1.0
  Ca  Ca5  1  0.39  0.0  0.91  1.0
  Ca  Ca6  1  0.39  0.25  0.46  1.0
  Ca  Ca7  1  0.69  0.08  0.87  1.0
  Ca  Ca8  1  0.69  0.35  0.0  1.0
  Ca  Ca9  1  0.69  0.83  0.5  1.0
  As  As10  1  0.08  0.19  0.0  1.0
  As  As11  1  0.08  0.41  0.49  1.0
  As  As12  1  0.08  0.66  0.88  1.0
  As  As13  1  0.69  0.32  0.0  1.0
  As  As14  1  0.69  0.34  0.88  1.0
  As  As15  1  0.69  0.59  0.49  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca As As As As As As