data_[Sr2Ca1Zr1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.7285]
_cell_length_b [5.9738]
_cell_length_c [7.3672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sr2CaZr]
_chemical_formula_sum '[Sr2 Ca1 Zr1]'
_cell_volume [159.5301]
_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
[
  Sr  Sr0  1  0.0372  0.0000  0.9681  1
  Sr  Sr1  1  0.7188  0.5000  0.2911  1
  Ca  Ca2  1  0.4170  0.5000  0.7371  1
  Zr  Zr3  1  0.3270  0.0000  0.5037  1
]