data_Ca3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   95.52
_cell_angle_beta   95.52
_cell_angle_gamma   143.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Se5
_chemical_formula_sum   'Ca6 Se10'
_cell_volume   391.47
_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  0.0  0.13  1.0
  Ca  Ca1  1  0.0  0.0  0.38  1.0
  Ca  Ca2  1  0.88  0.09  0.0  1.0
  Ca  Ca3  1  0.09  0.88  0.75  1.0
  Ca  Ca4  1  0.84  0.88  0.0  1.0
  Ca  Ca5  1  0.12  0.09  0.75  1.0
  Se  Se6  1  0.96  0.0  0.38  1.0
  Se  Se7  1  0.0  0.96  0.38  1.0
  Se  Se8  1  0.95  0.49  0.0  1.0
  Se  Se9  1  0.01  0.47  0.75  1.0
  Se  Se10  1  0.95  0.43  0.75  1.0
  Se  Se11  1  0.01  0.53  0.0  1.0
  Se  Se12  1  0.53  0.92  0.0  1.0
  Se  Se13  1  0.43  0.05  0.75  1.0
  Se  Se14  1  0.43  0.95  0.0  1.0
  Se  Se15  1  0.53  0.01  0.75  1.0

data_Ca3Se5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.5
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   84.48
_cell_angle_beta   71.92
_cell_angle_gamma   71.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Se5
_chemical_formula_sum   'Ca6 Se10'
_cell_volume   391.47
_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  0.09  0.0  0.79  1.0
  Ca  Ca1  1  0.12  0.75  0.21  1.0
  Ca  Ca2  1  0.33  0.75  0.04  1.0
  Ca  Ca3  1  0.62  0.38  0.0  1.0
  Ca  Ca4  1  0.87  0.13  0.0  1.0
  Ca  Ca5  1  0.88  0.0  0.96  1.0
  Se  Se6  1  0.26  0.75  0.52  1.0
  Se  Se7  1  0.29  0.75  0.39  1.0
  Se  Se8  1  0.49  0.0  0.46  1.0
  Se  Se9  1  0.53  0.0  0.48  1.0
  Se  Se10  1  0.59  0.38  0.04  1.0
  Se  Se11  1  0.62  0.38  0.96  1.0
  Se  Se12  1  0.68  0.75  0.52  1.0
  Se  Se13  1  0.72  0.75  0.54  1.0
  Se  Se14  1  0.92  0.0  0.61  1.0
  Se  Se15  1  0.95  0.0  0.48  1.0

Ca Ca Ca Ca Ca Ca Se Se Se Se Se Se Se Se Se Se