data_Mg2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TeAs
_chemical_formula_sum   'Mg2 Te1 As1'
_cell_volume   96.79
_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  Mg1  1  0.13  0.0  0.12  1.0
  Mg  Mg2  1  0.0  0.0  0.5  1.0
  Te  Te3  1  0.13  0.0  0.21  1.0
  As  As0  1  0.0  0.0  0.91  1.0

data_Mg2TeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TeAs
_chemical_formula_sum   'Mg2 Te1 As1'
_cell_volume   96.79
_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  0.5  1.0
  Mg  Mg1  1  0.13  0.0  0.12  1.0
  Te  Te2  1  0.13  0.0  0.21  1.0
  As  As3  1  0.0  0.0  0.91  1.0

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