data_MgTaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   43.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaB2
_chemical_formula_sum   'Mg1 Ta1 B2'
_cell_volume   45.83
_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  Mg2  1  0.0  0.0  0.09  1.0
  Ta  Ta3  1  0.56  0.0  0.54  1.0
  B  B0  1  0.56  0.0  0.64  1.0
  B  B1  1  0.0  0.0  0.6  1.0

data_MgTaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.43
_cell_length_c   4.62
_cell_angle_alpha   111.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaB2
_chemical_formula_sum   'Mg1 Ta1 B2'
_cell_volume   45.83
_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  0.09  0.09  1.0
  Ta  Ta1  1  0.44  0.54  0.54  1.0
  B  B2  1  0.0  0.6  0.6  1.0
  B  B3  1  0.44  0.64  0.64  1.0

Mg Ta B B