data_BaCaMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaMn
_chemical_formula_sum   'Ba1 Ca1 Mn1'
_cell_volume   104.95
_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  0.87  0.66  0.66  1.0
  Ca  Ca1  1  0.0  0.0  0.24  1.0
  Mn  Mn2  1  0.0  0.32  0.44  1.0

data_BaCaMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaMn
_chemical_formula_sum   'Ba1 Ca1 Mn1'
_cell_volume   104.95
_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  0.66  0.87  0.66  1.0
  Ca  Ca1  1  0.24  0.0  0.0  1.0
  Mn  Mn2  1  0.44  0.0  0.32  1.0

Ba Ca Mn