data_CaSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   3.71
_cell_angle_alpha   93.84
_cell_angle_beta   93.84
_cell_angle_gamma   90.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnSe2
_chemical_formula_sum   'Ca1 Sn1 Se2'
_cell_volume   99.13
_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
  Sn  Sn3  1  0.66  0.0  0.0  1.0
  Se  Se1  1  0.65  0.83  0.85  1.0
  Se  Se2  1  0.65  0.17  0.85  1.0

data_CaSnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   90.06
_cell_angle_beta   93.84
_cell_angle_gamma   93.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnSe2
_chemical_formula_sum   'Ca1 Sn1 Se2'
_cell_volume   99.13
_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
  Sn  Sn1  1  0.0  0.66  0.0  1.0
  Se  Se2  1  0.85  0.65  0.17  1.0
  Se  Se3  1  0.85  0.65  0.83  1.0

Ca Sn Se Se