data_Mg2TaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.58
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaP
_chemical_formula_sum   'Mg2 Ta1 P1'
_cell_volume   73.39
_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  0.58  0.0  0.46  1.0
  Mg  Mg1  1  0.49  0.29  0.42  1.0
  Ta  Ta3  1  0.07  0.29  0.0  1.0
  P  P2  1  0.72  0.0  0.97  1.0

data_Mg2TaP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.58
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaP
_chemical_formula_sum   'Mg2 Ta1 P1'
_cell_volume   73.39
_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  0.49  0.29  0.42  1.0
  Mg  Mg1  1  0.58  0.0  0.46  1.0
  Ta  Ta2  1  0.07  0.29  0.0  1.0
  P  P3  1  0.72  0.0  0.97  1.0

Mg Mg Ta P
Mg Mg Ta P 0 1 o o o 2 3 - o - 