data_[Mg3Sb1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7106]
_cell_length_b [6.3004]
_cell_length_c [18.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [101.2123]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg3SbAs3]
_chemical_formula_sum '[Mg3 Sb1 As3]'
_cell_volume [644.9712]
_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  0.0980  0.4268  0.5386  1
  Mg  Mg1  1  0.5819  0.2450  0.4784  1
  Mg  Mg2  1  0.6053  0.7496  0.5279  1
  Sb  Sb3  1  0.1403  0.8970  0.5270  1
  As  As4  1  0.3719  0.5417  0.4177  1
  As  As5  1  0.8096  0.1009  0.5948  1
  As  As6  1  0.9517  0.6163  0.4156  1
]