data_BaCa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Zr
_chemical_formula_sum   'Ba1 Ca2 Zr1'
_cell_volume   151.03
_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  0.56  0.0  0.15  1.0
  Ca  Ca1  1  0.0  0.0  0.05  1.0
  Ca  Ca2  1  0.56  0.0  0.09  1.0
  Zr  Zr3  1  0.0  0.0  0.75  1.0

data_BaCa2Zr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaCa2Zr
_chemical_formula_sum   'Ba1 Ca2 Zr1'
_cell_volume   151.08
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.56  0.0  0.15  1.0
  Ca  Ca1  1  0.0  0.0  0.05  1.0
  Ca  Ca2  1  0.56  0.0  0.09  1.0
  Zr  Zr3  1  0.0  0.0  0.75  1.0

Ba Ca Ca Zr