data_MgTa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   134.39
_cell_angle_beta   134.39
_cell_angle_gamma   66.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Se
_chemical_formula_sum   'Mg1 Ta2 Se1'
_cell_volume   71.81
_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
  Ta  Ta2  1  0.0  0.0  0.37  1.0
  Ta  Ta3  1  0.0  0.03  0.19  1.0
  Se  Se1  1  0.03  0.0  0.19  1.0

data_MgTa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.23
_cell_angle_alpha   112.8
_cell_angle_beta   112.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Se
_chemical_formula_sum   'Mg1 Ta2 Se1'
_cell_volume   71.81
_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
  Ta  Ta1  1  0.63  0.0  0.63  1.0
  Ta  Ta2  1  0.84  0.03  0.84  1.0
  Se  Se3  1  0.81  0.0  0.84  1.0

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