data_MgBiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.26
_cell_length_c   3.67
_cell_angle_alpha   74.08
_cell_angle_beta   71.97
_cell_angle_gamma   33.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBiAs
_chemical_formula_sum   'Mg1 Bi1 As1'
_cell_volume   77.19
_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  0.51  0.68  0.27  1.0
  Bi  Bi1  1  0.51  0.68  0.92  1.0
  As  As0  1  0.51  0.68  0.73  1.0

data_MgBiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   11.46
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   133.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgBiAs
_chemical_formula_sum   'Mg2 Bi2 As2'
_cell_volume   154.39
_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  0.04  0.5  0.22  1.0
  Bi  Bi1  2  0.38  0.5  0.57  1.0
  As  As2  2  0.07  0.0  0.76  1.0

Mg Bi As