data_SrCaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.75
_cell_angle_alpha   96.61
_cell_angle_beta   96.61
_cell_angle_gamma   90.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaSe2
_chemical_formula_sum   'Sr1 Ca1 Se2'
_cell_volume   104.83
_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
  Sr  Sr3  1  0.76  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.57  0.89  0.85  1.0
  Se  Se2  1  0.57  0.11  0.85  1.0

data_SrCaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   90.22
_cell_angle_beta   96.61
_cell_angle_gamma   96.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaSe2
_chemical_formula_sum   'Sr1 Ca1 Se2'
_cell_volume   104.83
_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
  Sr  Sr0  1  0.0  0.76  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.85  0.57  0.11  1.0
  Se  Se3  1  0.85  0.57  0.89  1.0

Sr Ca Se Se