data_Sr2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   8.75
_cell_angle_alpha   102.86
_cell_angle_beta   102.86
_cell_angle_gamma   58.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MoSe
_chemical_formula_sum   'Sr2 Mo1 Se1'
_cell_volume   126.18
_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  0.16  0.0  0.56  1.0
  Sr  Sr3  1  0.9  0.0  0.89  1.0
  Mo  Mo0  1  0.53  0.0  0.23  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Sr2MoSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.18
_cell_length_c   8.75
_cell_angle_alpha   102.86
_cell_angle_beta   90.0
_cell_angle_gamma   119.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MoSe
_chemical_formula_sum   'Sr2 Mo1 Se1'
_cell_volume   126.18
_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  0.1  0.11  1.0
  Sr  Sr1  1  0.0  0.84  0.44  1.0
  Mo  Mo2  1  0.0  0.47  0.77  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sr Sr Mo Se
Sr Sr Mo Se 0 2 o - o 0 2 - o o 0 2 o o o 0 0 o + o 0 0 + - o 0 0 + o o 0 3 o o + 0 1 - o o 0 1 o o o 0 1 - + o 1 3 + o + 2 3 o o o 2 3 + o o 