data_Mg2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   6.34
_cell_angle_alpha   107.68
_cell_angle_beta   107.68
_cell_angle_gamma   49.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiAs
_chemical_formula_sum   'Mg2 Bi1 As1'
_cell_volume   101.02
_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  0.01  0.0  0.88  1.0
  Mg  Mg3  1  0.34  0.0  0.35  1.0
  Bi  Bi1  1  0.19  0.0  0.46  1.0
  As  As0  1  0.94  0.0  0.24  1.0

data_Mg2BiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.7
_cell_length_c   6.34
_cell_angle_alpha   107.68
_cell_angle_beta   90.0
_cell_angle_gamma   114.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiAs
_chemical_formula_sum   'Mg2 Bi1 As1'
_cell_volume   101.02
_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  0.66  0.65  1.0
  Mg  Mg1  1  0.0  0.99  0.12  1.0
  Bi  Bi2  1  0.0  0.81  0.54  1.0
  As  As3  1  0.0  0.06  0.76  1.0

Mg Mg Bi As