data_CaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   4.2
_cell_angle_alpha   90.09
_cell_angle_beta   90.09
_cell_angle_gamma   40.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSe3
_chemical_formula_sum   'Ca1 Se3'
_cell_volume   96.7
_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  Ca0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.62  0.0  0.1  1.0
  Se  Se2  1  0.25  0.0  0.17  1.0
  Se  Se3  1  0.98  0.0  0.03  1.0

data_CaSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.2
_cell_length_c   5.98
_cell_angle_alpha   90.09
_cell_angle_beta   110.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSe3
_chemical_formula_sum   'Ca1 Se3'
_cell_volume   96.7
_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  Ca0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.03  0.98  1.0
  Se  Se2  1  0.0  0.1  0.62  1.0
  Se  Se3  1  0.0  0.17  0.25  1.0

Ca Se Se Se
Ca Se Se Se 0 3 - o o 0 1 - o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 - o o 