data_Mg2TaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   146.91
_cell_angle_beta   132.36
_cell_angle_gamma   59.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaSe
_chemical_formula_sum   'Mg2 Ta1 Se1'
_cell_volume   74.61
_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  0.31  0.7  1.0
  Mg  Mg1  1  0.63  0.0  0.27  1.0
  Ta  Ta3  1  0.0  0.0  0.97  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Mg2TaSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.62
_cell_length_c   5.71
_cell_angle_alpha   113.82
_cell_angle_beta   106.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaSe
_chemical_formula_sum   'Mg2 Ta1 Se1'
_cell_volume   74.61
_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  0.3  0.61  0.61  1.0
  Mg  Mg1  1  0.36  0.73  0.36  1.0
  Ta  Ta2  1  0.03  0.03  0.03  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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