data_MgNb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.84
_cell_angle_alpha   103.7
_cell_angle_beta   103.7
_cell_angle_gamma   35.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Se
_chemical_formula_sum   'Mg1 Nb2 Se1'
_cell_volume   71.75
_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  0.23  0.0  0.15  1.0
  Nb  Nb1  1  0.05  0.0  0.1  1.0
  Nb  Nb2  1  0.32  0.0  0.36  1.0
  Se  Se3  1  0.32  0.0  0.41  1.0

data_MgNb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.84
_cell_length_c   5.15
_cell_angle_alpha   103.7
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Se
_chemical_formula_sum   'Mg1 Nb2 Se1'
_cell_volume   71.75
_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  0.15  0.23  1.0
  Nb  Nb1  1  0.0  0.1  0.05  1.0
  Nb  Nb2  1  0.0  0.36  0.32  1.0
  Se  Se3  1  0.0  0.41  0.32  1.0

Mg Nb Nb Se
Mg Nb Nb Se 0 1 o o o 0 2 o o o 2 3 o o o 