data_Mg2TeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   3.93
_cell_angle_alpha   102.55
_cell_angle_beta   102.55
_cell_angle_gamma   101.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TeP
_chemical_formula_sum   'Mg2 Te1 P1'
_cell_volume   89.16
_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  0.9  0.08  0.85  1.0
  Mg  Mg1  1  0.9  0.92  0.85  1.0
  Te  Te3  1  0.15  0.0  0.0  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Mg2TeP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   101.35
_cell_angle_beta   102.55
_cell_angle_gamma   102.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TeP
_chemical_formula_sum   'Mg2 Te1 P1'
_cell_volume   89.16
_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  0.85  0.9  0.92  1.0
  Mg  Mg1  1  0.85  0.9  0.08  1.0
  Te  Te2  1  -0.0  0.15  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Mg Mg Te P
Mg Mg Te P 0 3 + o + 0 1 o - o 1 3 + + + 2 3 o o o 