data_CaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   110.96
_cell_angle_beta   110.96
_cell_angle_gamma   110.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSe3
_chemical_formula_sum   'Ca1 Se3'
_cell_volume   99.45
_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  0.87  0.77  0.59  1.0
  Se  Se2  1  0.13  0.77  0.59  1.0
  Se  Se3  1  0.0  0.45  0.59  1.0

data_CaSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   110.96
_cell_angle_beta   107.94
_cell_angle_gamma   107.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSe3
_chemical_formula_sum   'Ca1 Se3'
_cell_volume   99.45
_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  0.59  0.46  0.82  1.0
  Se  Se2  1  0.59  0.59  0.14  1.0
  Se  Se3  1  0.59  0.71  0.82  1.0

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