data_BaSr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   3.78
_cell_angle_alpha   100.82
_cell_angle_beta   100.82
_cell_angle_gamma   118.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Mn
_chemical_formula_sum   'Ba1 Sr2 Mn1'
_cell_volume   147.83
_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  0.54  0.0  0.0  1.0
  Sr  Sr2  1  0.08  0.96  0.76  1.0
  Sr  Sr3  1  0.08  0.04  0.76  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0

data_BaSr2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   6.7
_cell_length_c   6.9
_cell_angle_alpha   115.89
_cell_angle_beta   100.82
_cell_angle_gamma   100.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Mn
_chemical_formula_sum   'Ba1 Sr2 Mn1'
_cell_volume   147.83
_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  0.0  0.0  0.54  1.0
  Sr  Sr1  1  0.72  0.96  0.04  1.0
  Sr  Sr2  1  0.8  0.04  0.12  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

Ba Sr Sr Mn
Ba Sr Sr Mn 0 1 o - - 0 2 o o - 0 2 + o - 0 3 o o o 0 3 + o o 0 0 o o + 1 2 o + o 1 3 o + + 2 3 o o + 