data_MgRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   149.2
_cell_angle_beta   133.72
_cell_angle_gamma   56.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Se
_chemical_formula_sum   'Mg1 Re2 Se1'
_cell_volume   65.35
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.21  0.13  1.0
  Re  Re2  1  0.49  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.95  1.0

data_MgRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.42
_cell_length_c   5.62
_cell_angle_alpha   113.14
_cell_angle_beta   105.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2Se
_chemical_formula_sum   'Mg1 Re2 Se1'
_cell_volume   65.35
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.82  0.33  1.0
  Re  Re2  1  0.79  0.92  0.92  1.0
  Se  Se3  1  0.0  0.95  0.95  1.0

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