data_CaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   132.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSe2
_chemical_formula_sum   'Ca2 Se4'
_cell_volume   186.76
_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  0.63  0.51  0.45  1.0
  Ca  Ca1  1  0.63  0.49  0.48  1.0
  Se  Se2  1  0.63  0.72  0.45  1.0
  Se  Se3  1  0.63  0.26  0.45  1.0
  Se  Se4  1  0.63  0.74  0.48  1.0
  Se  Se5  1  0.63  0.28  0.48  1.0

data_CaSe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.26
_cell_length_b   5.94
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   113.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaSe2
_chemical_formula_sum   'Ca2 Se4'
_cell_volume   186.76
_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  0.49  0.48  0.49  1.0
  Se  Se1  2  0.26  0.52  0.26  1.0
  Se  Se2  2  0.28  0.48  0.28  1.0

Ca Ca Se Se Se Se
Ca Ca Se Se Se Se 0 1 o o o 2 4 o o o 3 5 o o o 