data_MnBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi2As
_chemical_formula_sum   'Mn1 Bi2 As1'
_cell_volume   98.61
_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
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.76  0.89  0.85  1.0
  Bi  Bi2  1  0.76  0.11  0.85  1.0
  As  As0  1  0.53  0.0  0.0  1.0

data_MnBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   93.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi2As
_chemical_formula_sum   'Mn1 Bi2 As1'
_cell_volume   98.61
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.85  0.76  0.11  1.0
  Bi  Bi2  1  0.85  0.76  0.89  1.0
  As  As3  1  0.0  0.53  0.0  1.0

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