data_[Ca3Sn7Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.0126]
_cell_length_b [4.6556]
_cell_length_c [11.7976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca3Sn7Ir2]
_chemical_formula_sum '[Ca3 Sn7 Ir2]'
_cell_volume [323.4888]
_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
[
  Ca  Ca0  2  0.2940  0.5000  0.6270  1
  Ca  Ca1  1  0.5000  0.5000  0.0000  1
  Sn  Sn2  2  0.0690  0.5000  0.1904  1
  Sn  Sn3  2  0.1633  0.0000  0.4048  1
  Sn  Sn4  2  0.4274  0.0000  0.2055  1
  Sn  Sn5  1  0.0000  0.0000  0.0000  1
  Ir  Ir6  2  0.1481  0.0000  0.7991  1
]