data_Ba2MnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   122.58
_cell_angle_beta   120.11
_cell_angle_gamma   87.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnAs
_chemical_formula_sum   'Ba2 Mn1 As1'
_cell_volume   130.96
_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
  Ba  Ba1  1  0.76  0.0  0.08  1.0
  Ba  Ba2  1  0.0  0.87  0.06  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.14  1.0

data_Ba2MnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.52
_cell_length_b   5.73
_cell_length_c   5.74
_cell_angle_alpha   119.94
_cell_angle_beta   118.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnAs
_chemical_formula_sum   'Ba2 Mn1 As1'
_cell_volume   130.96
_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
  Ba  Ba0  1  0.68  0.92  0.68  1.0
  Ba  Ba1  1  0.94  0.81  0.81  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.86  0.86  0.86  1.0

Ba Ba Mn As