data_CaSiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   141.23
_cell_angle_beta   141.23
_cell_angle_gamma   55.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiSe
_chemical_formula_sum   'Ca1 Si1 Se1'
_cell_volume   81.31
_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  0.27  1.0
  Si  Si2  1  0.0  0.0  0.55  1.0
  Se  Se1  1  0.0  0.0  0.14  1.0

data_CaSiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   117.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSiSe
_chemical_formula_sum   'Ca2 Si2 Se2'
_cell_volume   162.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.73  1.0
  Si  Si1  2  0.0  0.0  0.45  1.0
  Se  Se2  2  0.0  0.0  0.86  1.0

Ca Si Se
Ca Si Se 0 2 o o o 0 1 o o o 