data_BaMg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   6.61
_cell_angle_alpha   107.37
_cell_angle_beta   107.37
_cell_angle_gamma   43.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Se
_chemical_formula_sum   'Ba1 Mg2 Se1'
_cell_volume   126.68
_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
  Ba  Ba0  1  0.78  0.0  0.49  1.0
  Mg  Mg1  1  0.03  0.0  0.7  1.0
  Mg  Mg2  1  0.33  0.0  0.47  1.0
  Se  Se3  1  0.79  0.0  0.72  1.0

data_BaMg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   5.42
_cell_length_c   6.61
_cell_angle_alpha   107.37
_cell_angle_beta   90.0
_cell_angle_gamma   111.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Se
_chemical_formula_sum   'Ba1 Mg2 Se1'
_cell_volume   126.68
_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
  Ba  Ba0  1  0.0  0.22  0.51  1.0
  Mg  Mg1  1  0.0  0.67  0.53  1.0
  Mg  Mg2  1  0.0  0.97  0.3  1.0
  Se  Se3  1  0.0  0.21  0.28  1.0

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