data_MgBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBi2As
_chemical_formula_sum   'Mg1 Bi2 As1'
_cell_volume   104.39
_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  Mg3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.57  0.0  0.77  1.0
  Bi  Bi2  1  0.57  0.0  0.04  1.0
  As  As0  1  0.0  0.0  0.9  1.0

data_MgBi2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgBi2As
_chemical_formula_sum   'Mg1 Bi2 As1'
_cell_volume   104.4
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Bi  Bi1  1  0.57  0.0  0.04  1.0
  Bi  Bi2  1  0.57  0.0  0.77  1.0
  As  As3  1  0.0  0.0  0.9  1.0

Mg Bi Bi As
Mg Bi Bi As 0 3 o o - 0 2 - o o 1 3 o o o 1 3 + o o 1 2 o o + 2 3 + o - 