data_CaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   3.8
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2
_chemical_formula_sum   'Ca4 As8'
_cell_volume   282.03
_cell_formula_units_Z   4
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  Ca8  1  0.34  0.95  0.35  1.0
  Ca  Ca9  1  0.16  0.85  0.04  1.0
  Ca  Ca10  1  0.83  0.95  0.58  1.0
  Ca  Ca11  1  0.65  0.85  0.27  1.0
  As  As0  1  0.59  0.95  0.46  1.0
  As  As1  1  0.9  0.85  0.77  1.0
  As  As2  1  0.09  0.95  0.85  1.0
  As  As3  1  0.4  0.85  0.16  1.0
  As  As4  1  0.46  0.95  0.67  1.0
  As  As5  1  0.03  0.85  0.36  1.0
  As  As6  1  0.96  0.95  0.25  1.0
  As  As7  1  0.53  0.85  0.95  1.0

data_CaAs2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.8
_cell_length_b   6.99
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaAs2
_chemical_formula_sum   'Ca4 As8'
_cell_volume   282.03
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.05  0.34  0.54  1.0
  Ca  Ca1  2  0.05  0.84  0.77  1.0
  As  As2  2  0.05  0.1  0.04  1.0
  As  As3  2  0.05  0.46  0.86  1.0
  As  As4  2  0.05  0.59  0.65  1.0
  As  As5  2  0.05  0.97  0.45  1.0

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