data_Mg2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   134.72
_cell_angle_beta   112.02
_cell_angle_gamma   85.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TeAs
_chemical_formula_sum   'Mg2 Te1 As1'
_cell_volume   96.05
_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  0.0  0.98  0.17  1.0
  Mg  Mg2  1  0.05  0.0  0.75  1.0
  Te  Te3  1  0.0  0.0  0.92  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Mg2TeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   67.98
_cell_angle_beta   67.36
_cell_angle_gamma   67.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TeAs
_chemical_formula_sum   'Mg2 Te1 As1'
_cell_volume   96.05
_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  0.17  -0.0  0.81  1.0
  Mg  Mg1  1  0.69  0.05  0.25  1.0
  Te  Te2  1  0.92  0.0  0.08  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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