data_MgTiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   3.75
_cell_angle_alpha   91.38
_cell_angle_beta   91.38
_cell_angle_gamma   29.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiAs2
_chemical_formula_sum   'Mg1 Ti1 As2'
_cell_volume   81.44
_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  Mg2  1  0.72  0.0  0.47  1.0
  Ti  Ti3  1  0.74  0.0  0.24  1.0
  As  As0  1  0.15  0.0  0.32  1.0
  As  As1  1  0.36  0.0  0.35  1.0

data_MgTiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.75
_cell_length_c   6.66
_cell_angle_alpha   91.38
_cell_angle_beta   104.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiAs2
_chemical_formula_sum   'Mg1 Ti1 As2'
_cell_volume   81.44
_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  0.47  0.72  1.0
  Ti  Ti1  1  0.0  0.24  0.74  1.0
  As  As2  1  0.0  0.32  0.15  1.0
  As  As3  1  0.0  0.35  0.36  1.0

Mg Ti As As
Mg Ti As As 0 1 o o o 2 3 o o o 