data_Ba2CaMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.04
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaMn
_chemical_formula_sum   'Ba2 Ca1 Mn1'
_cell_volume   145.15
_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  0.13  0.0  0.33  1.0
  Ba  Ba1  1  0.42  0.02  0.75  1.0
  Ca  Ca2  1  0.32  0.0  0.21  1.0
  Mn  Mn3  1  0.24  0.02  0.12  1.0

data_Ba2CaMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.04
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaMn
_chemical_formula_sum   'Ba2 Ca1 Mn1'
_cell_volume   145.15
_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  0.13  0.0  0.33  1.0
  Ba  Ba1  1  0.42  0.02  0.75  1.0
  Ca  Ca2  1  0.32  0.0  0.21  1.0
  Mn  Mn3  1  0.24  0.02  0.12  1.0

Ba Ba Ca Mn