data_MgSb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   5.19
_cell_angle_alpha   114.75
_cell_angle_beta   114.75
_cell_angle_gamma   34.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2As
_chemical_formula_sum   'Mg1 Sb2 As1'
_cell_volume   96.7
_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  0.28  0.0  0.31  1.0
  Sb  Sb2  1  0.38  0.0  0.12  1.0
  Sb  Sb3  1  0.97  0.0  0.41  1.0
  As  As0  1  0.7  0.0  0.15  1.0

data_MgSb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.19
_cell_length_c   6.03
_cell_angle_alpha   114.75
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2As
_chemical_formula_sum   'Mg1 Sb2 As1'
_cell_volume   96.7
_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  0.31  0.28  1.0
  Sb  Sb1  1  0.0  0.12  0.38  1.0
  Sb  Sb2  1  0.0  0.41  0.97  1.0
  As  As3  1  0.0  0.15  0.7  1.0

Mg Sb Sb As
Mg Sb Sb As 0 1 o o o 1 3 o o o 2 3 o o o 