data_MgTiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   31.21
_cell_angle_beta   31.21
_cell_angle_gamma   31.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiAs2
_chemical_formula_sum   'Mg1 Ti1 As2'
_cell_volume   77.06
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.79  1.0
  As  As0  1  0.0  0.0  0.8  1.0
  As  As1  1  0.0  0.0  0.77  1.0

data_MgTiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   3.69
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   108.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiAs2
_chemical_formula_sum   'Mg2 Ti2 As4'
_cell_volume   154.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  -0.0  0.0  0.21  1.0
  As  As2  2  -0.0  0.0  0.2  1.0
  As  As3  2  -0.0  0.0  0.23  1.0

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