data_Mg2TlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   7.01
_cell_angle_alpha   104.45
_cell_angle_beta   104.45
_cell_angle_gamma   57.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TlAs
_chemical_formula_sum   'Mg2 Tl1 As1'
_cell_volume   97.73
_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  0.87  0.0  0.24  1.0
  Mg  Mg2  1  0.39  0.0  0.48  1.0
  Tl  Tl3  1  0.63  0.0  0.36  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Mg2TlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.14
_cell_length_c   7.01
_cell_angle_alpha   104.45
_cell_angle_beta   90.0
_cell_angle_gamma   118.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TlAs
_chemical_formula_sum   'Mg2 Tl1 As1'
_cell_volume   97.73
_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  0.13  0.76  1.0
  Mg  Mg1  1  0.0  0.61  0.52  1.0
  Tl  Tl2  1  0.0  0.37  0.64  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Mg Mg Tl As