data_Sr2ZrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   135.0
_cell_angle_beta   135.0
_cell_angle_gamma   65.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrSe
_chemical_formula_sum   'Sr2 Zr1 Se1'
_cell_volume   122.72
_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  Sr1  1  0.41  0.0  0.65  1.0
  Sr  Sr2  1  0.0  0.41  0.65  1.0
  Zr  Zr3  1  0.0  0.0  0.29  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Sr2ZrSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   122.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZrSe
_chemical_formula_sum   'Sr4 Zr2 Se2'
_cell_volume   245.44
_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
  Sr  Sr0  4  0.3  0.3  0.24  1.0
  Zr  Zr1  2  0.0  0.0  0.29  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Sr Sr Zr Se
Sr Sr Zr Se 0 2 o o o 1 2 o o o 2 3 o o o 