data_Sr2CaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   6.12
_cell_angle_alpha   114.5
_cell_angle_beta   114.5
_cell_angle_gamma   31.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaSe
_chemical_formula_sum   'Sr2 Ca1 Se1'
_cell_volume   154.04
_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  Sr2  1  0.71  0.0  0.36  1.0
  Sr  Sr3  1  0.52  0.0  0.16  1.0
  Ca  Ca0  1  0.95  0.0  0.39  1.0
  Se  Se1  1  0.01  0.0  0.36  1.0

data_Sr2CaSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   6.12
_cell_length_c   7.32
_cell_angle_alpha   114.5
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaSe
_chemical_formula_sum   'Sr2 Ca1 Se1'
_cell_volume   154.04
_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  0.16  0.52  1.0
  Sr  Sr1  1  0.0  0.36  0.71  1.0
  Ca  Ca2  1  0.0  0.39  0.95  1.0
  Se  Se3  1  0.0  0.36  0.01  1.0

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