data_BaCa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   7.27
_cell_angle_alpha   148.69
_cell_angle_beta   129.67
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Mn
_chemical_formula_sum   'Ba1 Ca2 Mn1'
_cell_volume   152.07
_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  0.28  1.0
  Ca  Ca1  1  0.96  0.0  0.54  1.0
  Ca  Ca2  1  0.0  0.09  0.74  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

data_BaCa2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   6.18
_cell_length_c   7.27
_cell_angle_alpha   115.16
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Mn
_chemical_formula_sum   'Ba1 Ca2 Mn1'
_cell_volume   152.07
_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  0.28  0.28  1.0
  Ca  Ca1  1  0.0  0.54  0.57  1.0
  Ca  Ca2  1  0.91  0.65  0.65  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0

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