data_CaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   132.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2
_chemical_formula_sum   'Ca2 As4'
_cell_volume   147.01
_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  Ca4  1  0.34  0.67  0.43  1.0
  Ca  Ca5  1  0.34  0.33  0.48  1.0
  As  As0  1  0.34  0.49  0.43  1.0
  As  As1  1  0.34  0.88  0.43  1.0
  As  As2  1  0.34  0.12  0.48  1.0
  As  As3  1  0.34  0.51  0.48  1.0

data_CaAs2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.68
_cell_length_b   5.81
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.76
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaAs2
_chemical_formula_sum   'Ca2 As4'
_cell_volume   147.01
_cell_formula_units_Z   2
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  0.33  0.33  0.98  1.0
  As  As1  2  0.12  0.12  0.98  1.0
  As  As2  2  0.49  0.49  0.02  1.0

Ca Ca As As As As