data_MgRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.97
_cell_angle_alpha   107.37
_cell_angle_beta   107.37
_cell_angle_gamma   35.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Se
_chemical_formula_sum   'Mg1 Re2 Se1'
_cell_volume   65.72
_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
  Mg  Mg0  1  0.13  0.0  0.46  1.0
  Re  Re1  1  0.61  0.0  0.68  1.0
  Re  Re2  1  0.69  0.0  0.07  1.0
  Se  Se3  1  0.65  0.0  0.59  1.0

data_MgRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.89
_cell_length_c   4.97
_cell_angle_alpha   107.37
_cell_angle_beta   90.0
_cell_angle_gamma   107.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Se
_chemical_formula_sum   'Mg1 Re2 Se1'
_cell_volume   65.72
_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
  Mg  Mg0  1  0.0  0.87  0.54  1.0
  Re  Re1  1  0.0  0.31  0.93  1.0
  Re  Re2  1  0.0  0.39  0.32  1.0
  Se  Se3  1  0.0  0.35  0.41  1.0

Mg Re Re Se
Mg Re Re Se 0 2 - o o 0 3 - o o 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o + 